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<h3>
Andreas Tille pushed to branch master
at <a href="https://salsa.debian.org/med-team/pdb2pqr">Debian Med / pdb2pqr</a>
</h3>
<h4>
Commits:
</h4>
<ul>
<li>
<strong><a href="https://salsa.debian.org/med-team/pdb2pqr/commit/a5e596157fe2e6f52d07d4782581e417d220bfd1">a5e59615</a></strong>
<div>
<span>by Andreas Tille</span>
<i>at 2019-12-12T14:42:51Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">Re-activate other part of autopkgtest
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/pdb2pqr/commit/a19972b99923be739f5cc257ac7530f1d7835128">a19972b9</a></strong>
<div>
<span>by Andreas Tille</span>
<i>at 2019-12-12T15:07:27Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">Use 2to3 to port from Python2 to Python3
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/pdb2pqr/commit/08c6271a810eb0126f98b19502a55c6875d3fc49">08c6271a</a></strong>
<div>
<span>by Andreas Tille</span>
<i>at 2019-12-12T15:10:39Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">Python3 in packaging
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/pdb2pqr/commit/4afcb08fb094f7f587396dc97feeda776b964872">4afcb08f</a></strong>
<div>
<span>by Andreas Tille</span>
<i>at 2019-12-12T15:11:01Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">May be there are some more test options
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/pdb2pqr/commit/ba914801d538341802d9ae06fa04fa62491c0eda">ba914801</a></strong>
<div>
<span>by Andreas Tille</span>
<i>at 2019-12-12T15:11:28Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">routine-update: debhelper-compat 12
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/pdb2pqr/commit/182a35fa0464cc0894ebcfdbc3467121756bbfa9">182a35fa</a></strong>
<div>
<span>by Andreas Tille</span>
<i>at 2019-12-12T15:11:32Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">routine-update: Standards-Version: 4.4.1
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/pdb2pqr/commit/832282bdfcaf5c70bb0d881f3087c0472dda4a6d">832282bd</a></strong>
<div>
<span>by Andreas Tille</span>
<i>at 2019-12-12T15:11:33Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">R-U: Trailing whitespace in debian/changelog
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/pdb2pqr/commit/494315bee618110ab19237650a21d1e5e850f776">494315be</a></strong>
<div>
<span>by Andreas Tille</span>
<i>at 2019-12-12T15:11:33Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">R-U: Trailing whitespace in debian/control
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/pdb2pqr/commit/559225c6a5bbd4108dd144c78352f149553c057d">559225c6</a></strong>
<div>
<span>by Andreas Tille</span>
<i>at 2019-12-12T15:11:33Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">R-U: Trailing whitespace in debian/copyright
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/pdb2pqr/commit/ab9d93558d30c850b081e95551116a148c5b7aea">ab9d9355</a></strong>
<div>
<span>by Andreas Tille</span>
<i>at 2019-12-12T15:11:42Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">Remove obsolete field Name from debian/upstream/metadata.</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/pdb2pqr/commit/a21fc819d2c69a028a812d5e38ec0f6ef0e30521">a21fc819</a></strong>
<div>
<span>by Andreas Tille</span>
<i>at 2019-12-12T15:53:29Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">Test script was missing from 2to3 batch
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/pdb2pqr/commit/06f020d5335a8893d5030d91e5429c0930b87a72">06f020d5</a></strong>
<div>
<span>by Andreas Tille</span>
<i>at 2019-12-12T15:54:10Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">Use Debian packaged scons
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/pdb2pqr/commit/f3f79c56ccccd6a55763bea792cf0537e7d0ad92">f3f79c56</a></strong>
<div>
<span>by Andreas Tille</span>
<i>at 2019-12-12T15:55:24Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">Add TODO about build error - may be due to issues in scons?
</pre>
</li>
</ul>
<h4>10 changed files:</h4>
<ul>
<li class="file-stats">
<a href="#9c96da0e9f91d7d8937b69b524702c106258f0d1">
debian/changelog
</a>
</li>
<li class="file-stats">
<a href="#78fd675df1cf8c2d4c62ae1a9a912d15c8c50ba4">
<span class="deleted-file">
−
debian/compat
</span>
</a>
</li>
<li class="file-stats">
<a href="#58ef006ab62b83b4bec5d81fe5b32c3b4c2d1cc2">
debian/control
</a>
</li>
<li class="file-stats">
<a href="#adb7f75f79e3bb85eb62912a2904c5d24af878fb">
debian/copyright
</a>
</li>
<li class="file-stats">
<a href="#555c85016bd79aa8bbb523506af81b69d9c69534">
<span class="new-file">
+
debian/patches/2to3.patch
</span>
</a>
</li>
<li class="file-stats">
<a href="#bc34014ab4b9a49dd7a27bdd8d352912607c3a96">
debian/patches/series
</a>
</li>
<li class="file-stats">
<a href="#8756c63497c8dc39f7773438edf53b220c773f67">
debian/rules
</a>
</li>
<li class="file-stats">
<a href="#ddf073741ae9864d648609ddaeefe6a641930e48">
debian/tests/pdb2pka-test
</a>
</li>
<li class="file-stats">
<a href="#483c6eba6a58b05023e711621901f7e0a162eb8f">
<span class="new-file">
+
debian/tests/todo
</span>
</a>
</li>
<li class="file-stats">
<a href="#f5606a935d95a2f20059a7ac1136f47b2edadbf6">
debian/upstream/metadata
</a>
</li>
</ul>
<h4>Changes:</h4>
<li id="9c96da0e9f91d7d8937b69b524702c106258f0d1">
<a href="https://salsa.debian.org/med-team/pdb2pqr/compare/b2177025e88006b17d68bc6636f6b06a037ba24c...f3f79c56ccccd6a55763bea792cf0537e7d0ad92#9c96da0e9f91d7d8937b69b524702c106258f0d1"><strong>debian/changelog</strong></a>
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<pre style="margin: 0;">+<span id="LC1" class="line" lang="plaintext">pdb2pqr (2.1.1+dfsg-6) UNRELEASED; urgency=medium</span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="2" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<pre style="margin: 0;">+<span id="LC2" class="line" lang="plaintext"></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="3" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC3" class="line" lang="plaintext"> * Use 2to3 to port from Python2 to Python3</span>
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<td class="diff-line-num new new_line" data-linenumber="4" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC4" class="line" lang="plaintext"> Closes: #937262</span>
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<td class="diff-line-num new new_line" data-linenumber="5" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC5" class="line" lang="plaintext"> * Re-activate other part of autopkgtest</span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="6" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC6" class="line" lang="plaintext"> * debhelper-compat 12</span>
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<td class="diff-line-num new new_line" data-linenumber="7" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC7" class="line" lang="plaintext"> * Standards-Version: 4.4.1</span>
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<td class="diff-line-num new new_line" data-linenumber="8" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC8" class="line" lang="plaintext"> * Remove trailing whitespace in debian/changelog</span>
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<td class="diff-line-num new new_line" data-linenumber="9" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<pre style="margin: 0;">+<span id="LC9" class="line" lang="plaintext"> * Remove trailing whitespace in debian/control</span>
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<td class="diff-line-num new new_line" data-linenumber="10" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<pre style="margin: 0;">+<span id="LC10" class="line" lang="plaintext"> * Remove trailing whitespace in debian/copyright</span>
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<td class="diff-line-num new new_line" data-linenumber="11" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<pre style="margin: 0;">+<span id="LC11" class="line" lang="plaintext"> * Remove obsolete field Name from debian/upstream/metadata.</span>
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<td class="diff-line-num new new_line" data-linenumber="12" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<pre style="margin: 0;">+<span id="LC12" class="line" lang="plaintext"> * Use Debian packaged scons</span>
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<td class="diff-line-num new new_line" data-linenumber="13" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<pre style="margin: 0;">+<span id="LC13" class="line" lang="plaintext"> TODO:</span>
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<td class="diff-line-num new new_line" data-linenumber="14" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<pre style="margin: 0;">+<span id="LC14" class="line" lang="plaintext"> scons: Building targets ...</span>
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<td class="diff-line-num new new_line" data-linenumber="15" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<pre style="margin: 0;">+<span id="LC15" class="line" lang="plaintext"> CopySubAction("pdb2pqr.py", "pdb2pqr.py.in")</span>
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<td class="diff-line-num new new_line" data-linenumber="16" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<pre style="margin: 0;">+<span id="LC16" class="line" lang="plaintext"> scons: *** [pdb2pqr.py] TypeError : a bytes-like object is required, not 'str'</span>
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<pre style="margin: 0;">+<span id="LC17" class="line" lang="plaintext"> Traceback (most recent call last):</span>
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<pre style="margin: 0;">+<span id="LC18" class="line" lang="plaintext"> File "/usr/lib/scons/SCons/Action.py", line 1209, in execute</span>
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<pre style="margin: 0;">+<span id="LC19" class="line" lang="plaintext"> result = self.execfunction(target=target, source=rsources, env=env)</span>
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<pre style="margin: 0;">+<span id="LC20" class="line" lang="plaintext"> File "/usr/lib/scons/SCons/Action.py", line 1371, in __call__</span>
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21
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<pre style="margin: 0;">+<span id="LC21" class="line" lang="plaintext"> return self.parent.actfunc(*args, **kw)</span>
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22
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<pre style="margin: 0;">+<span id="LC22" class="line" lang="plaintext"> File "./site_scons/site_init.py", line 123, in CopySubAction</span>
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<pre style="margin: 0;">+<span id="LC23" class="line" lang="plaintext"> contents = contents.replace(k, v)</span>
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<pre style="margin: 0;">+<span id="LC24" class="line" lang="plaintext"> TypeError: a bytes-like object is required, not 'str'</span>
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<pre style="margin: 0;">+<span id="LC25" class="line" lang="plaintext"> scons: building terminated because of errors.</span>
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<pre style="margin: 0;">+<span id="LC26" class="line" lang="plaintext"></span>
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<pre style="margin: 0;">+<span id="LC27" class="line" lang="plaintext"> -- Andreas Tille <tille@debian.org> Thu, 12 Dec 2019 15:41:47 +0100</span>
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<pre style="margin: 0;">+<span id="LC28" class="line" lang="plaintext"></span>
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1
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<pre style="margin: 0;"> <span id="LC29" class="line" lang="plaintext">pdb2pqr (2.1.1+dfsg-5) unstable; urgency=medium</span>
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2
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<pre style="margin: 0;"> <span id="LC30" class="line" lang="plaintext"></span>
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3
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31
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<pre style="margin: 0;"> <span id="LC31" class="line" lang="plaintext"> * Team upload.</span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="49" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="77" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -49,7 +77,7 @@ pdb2pqr (2.1.1+dfsg-2) unstable; urgency=medium</td>
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49
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77
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<pre style="margin: 0;"> <span id="LC77" class="line" lang="plaintext"> * add patch to remove hardening-no-relro warning</span>
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<pre style="margin: 0;"> <span id="LC78" class="line" lang="plaintext"> * improved tests: add separate tests for use with pdb2pqr-doc installed and</span>
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51
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<pre style="margin: 0;"> <span id="LC79" class="line" lang="plaintext"> without it</span>
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52
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<pre style="margin: 0;">-<span id="LC52" class="line" lang="plaintext"> * found parameter set when error raised (described in `pdb2pka-test`<span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC80" class="line" lang="plaintext"> * found parameter set when error raised (described in `pdb2pka-test`</span>
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53
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<pre style="margin: 0;"> <span id="LC81" class="line" lang="plaintext"> in testsuite), updated d/docs</span>
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54
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<pre style="margin: 0;"> <span id="LC82" class="line" lang="plaintext"> * fixed `pdb2pqr-test` - now should work ok (haven't checked with apbs yet)</span>
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55
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<pre style="margin: 0;"> <span id="LC83" class="line" lang="plaintext"> * add patch to remove debug-file-with-no-debug-symbols warning (turn on debug)</span>
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<a href="https://salsa.debian.org/med-team/pdb2pqr/compare/b2177025e88006b17d68bc6636f6b06a037ba24c...f3f79c56ccccd6a55763bea792cf0537e7d0ad92#78fd675df1cf8c2d4c62ae1a9a912d15c8c50ba4"><strong>debian/compat</strong>
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<pre style="margin: 0;">-<span id="LC1" class="line" lang="plaintext">11</span></pre>
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<a href="https://salsa.debian.org/med-team/pdb2pqr/compare/b2177025e88006b17d68bc6636f6b06a037ba24c...f3f79c56ccccd6a55763bea792cf0537e7d0ad92#58ef006ab62b83b4bec5d81fe5b32c3b4c2d1cc2"><strong>debian/control</strong></a>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -5,17 +5,17 @@ Uploaders: Steffen Moeller <moeller@debian.org>,</td>
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<pre style="margin: 0;"> <span id="LC5" class="line" lang="plaintext"> Andreas Tille <tille@debian.org></span>
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<pre style="margin: 0;"> <span id="LC6" class="line" lang="plaintext">Section: science</span>
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<pre style="margin: 0;"> <span id="LC7" class="line" lang="plaintext">Priority: optional</span>
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<pre style="margin: 0;">-<span id="LC8" class="line" lang="plaintext">Build-Depends: debhelper<span class="idiff left right"> (>= 11~</span>),</span>
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<pre style="margin: 0;">+<span id="LC8" class="line" lang="plaintext">Build-Depends: debhelper<span class="idiff left right">-compat (= 12</span>),</span>
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<pre style="margin: 0;"> <span id="LC9" class="line" lang="plaintext"> dh-python,</span>
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<pre style="margin: 0;"> <span id="LC10" class="line" lang="plaintext"> gfortran,</span>
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<pre style="margin: 0;"> <span id="LC11" class="line" lang="plaintext"> swig,</span>
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<pre style="margin: 0;"> <span id="LC12" class="line" lang="plaintext"> xmlto,</span>
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<pre style="margin: 0;"> <span id="LC13" class="line" lang="plaintext"> openbabel,</span>
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<pre style="margin: 0;">-<span id="LC14" class="line" lang="plaintext"> python-dev,</span>
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<pre style="margin: 0;">-<span id="LC15" class="line" lang="plaintext"> python-numpy,</span>
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<pre style="margin: 0;">-<span id="LC16" class="line" lang="plaintext"> scons,</span>
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<pre style="margin: 0;">+<span id="LC14" class="line" lang="plaintext"> python<span class="idiff left right">3</span>-dev,</span>
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<pre style="margin: 0;">+<span id="LC15" class="line" lang="plaintext"> python<span class="idiff left right">3</span>-numpy,</span>
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<pre style="margin: 0;">+<span id="LC16" class="line" lang="plaintext"> scons<span class="idiff left right"> (>= 3.1.1-4)</span>,</span>
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<pre style="margin: 0;"> <span id="LC17" class="line" lang="plaintext"> dos2unix</span>
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<pre style="margin: 0;">-<span id="LC18" class="line" lang="plaintext">Standards-Version: 4.<span class="idiff left right">1.5</span></span>
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<pre style="margin: 0;">+<span id="LC18" class="line" lang="plaintext">Standards-Version: 4.<span class="idiff left right">4.1</span></span>
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<pre style="margin: 0;"> <span id="LC19" class="line" lang="plaintext">Vcs-Browser: https://salsa.debian.org/med-team/pdb2pqr</span>
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<pre style="margin: 0;"> <span id="LC20" class="line" lang="plaintext">Vcs-Git: https://salsa.debian.org/med-team/pdb2pqr.git</span>
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<pre style="margin: 0;"> <span id="LC21" class="line" lang="plaintext">Homepage: https://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/apbs/pdb2pqr.html</span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="24" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="24" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -24,9 +24,9 @@ Package: pdb2pqr</td>
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<pre style="margin: 0;"> <span id="LC24" class="line" lang="plaintext">Architecture: any</span>
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<pre style="margin: 0;"> <span id="LC25" class="line" lang="plaintext">Depends: ${shlibs:Depends},</span>
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<pre style="margin: 0;"> <span id="LC26" class="line" lang="plaintext"> ${misc:Depends},</span>
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<pre style="margin: 0;">-<span id="LC27" class="line" lang="plaintext"> ${python:Depends},</span>
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<pre style="margin: 0;">-<span id="LC28" class="line" lang="plaintext"> python-numpy,</span>
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<pre style="margin: 0;">-<span id="LC29" class="line" lang="plaintext"> python-networkx</span>
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<pre style="margin: 0;">+<span id="LC27" class="line" lang="plaintext"> ${python<span class="idiff left right">3</span>:Depends},</span>
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<pre style="margin: 0;">+<span id="LC28" class="line" lang="plaintext"> python<span class="idiff left right">3</span>-numpy,</span>
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<pre style="margin: 0;">+<span id="LC29" class="line" lang="plaintext"> python<span class="idiff left right">3</span>-networkx</span>
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<pre style="margin: 0;"> <span id="LC30" class="line" lang="plaintext">Suggests: apbs</span>
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<pre style="margin: 0;"> <span id="LC31" class="line" lang="plaintext">Enhances: autodocktools</span>
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<pre style="margin: 0;"> <span id="LC32" class="line" lang="plaintext">Provides: propka</span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -44,7 +44,7 @@ Description: Preparation of protein structures for electrostatics calculations</td>
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<pre style="margin: 0;"> <span id="LC44" class="line" lang="plaintext"> .</span>
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<pre style="margin: 0;"> <span id="LC45" class="line" lang="plaintext"> This package also includes PropKa, a tool to modify the protonation state of</span>
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<pre style="margin: 0;"> <span id="LC46" class="line" lang="plaintext"> protein structures in the Protein Data Bank (PDB) format to match a given pKa</span>
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<pre style="margin: 0;">-<span id="LC47" class="line" lang="plaintext"> value. It can also be used to refine NMR structures, which often yield<span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC47" class="line" lang="plaintext"> value. It can also be used to refine NMR structures, which often yield</span>
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<pre style="margin: 0;"> <span id="LC48" class="line" lang="plaintext"> inaccurate pKa values for some residues.</span>
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<pre style="margin: 0;"> <span id="LC49" class="line" lang="plaintext"></span>
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<pre style="margin: 0;"> <span id="LC50" class="line" lang="plaintext">Package: pdb2pqr-doc</span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -47,28 +47,28 @@ Copyright: © 2002-2010 Nathan A. Baker</td>
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<pre style="margin: 0;"> <span id="LC47" class="line" lang="plaintext">License: BSD3-clause</span>
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<pre style="margin: 0;"> <span id="LC48" class="line" lang="plaintext"> All rights reserved.</span>
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<pre style="margin: 0;"> <span id="LC49" class="line" lang="plaintext"> .</span>
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<pre style="margin: 0;">-<span id="LC50" class="line" lang="plaintext"> Redistribution and use in source and binary forms, with or without modification,<span class="idiff left right"> </span></span>
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<pre style="margin: 0;"> <span id="LC51" class="line" lang="plaintext"> are permitted provided that the following conditions are met:</span>
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<pre style="margin: 0;"> <span id="LC52" class="line" lang="plaintext"> .</span>
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<pre style="margin: 0;">-<span id="LC53" class="line" lang="plaintext"> * Redistributions of source code must retain the above copyright notice,<span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC53" class="line" lang="plaintext"> * Redistributions of source code must retain the above copyright notice,</span>
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<pre style="margin: 0;"> <span id="LC54" class="line" lang="plaintext"> this list of conditions and the following disclaimer.</span>
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<pre style="margin: 0;">-<span id="LC55" class="line" lang="plaintext"> * Redistributions in binary form must reproduce the above copyright notice,<span class="idiff left right"> </span></span>
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<pre style="margin: 0;">-<span id="LC56" class="line" lang="plaintext"> this list of conditions and the following disclaimer in the documentation<span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC55" class="line" lang="plaintext"> * Redistributions in binary form must reproduce the above copyright notice,</span>
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<pre style="margin: 0;">+<span id="LC56" class="line" lang="plaintext"> this list of conditions and the following disclaimer in the documentation</span>
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<pre style="margin: 0;"> <span id="LC57" class="line" lang="plaintext"> and/or other materials provided with the distribution.</span>
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<pre style="margin: 0;">-<span id="LC58" class="line" lang="plaintext"> * Neither the names of University College Dublin, Washington University in<span class="idiff left right"> </span></span>
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<pre style="margin: 0;">-<span id="LC59" class="line" lang="plaintext"> St. Louis, or University of Marburg nor the names of its contributors may<span class="idiff left right"> </span></span>
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<pre style="margin: 0;">-<span id="LC60" class="line" lang="plaintext"> be used to endorse or promote products derived from this software without<span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC58" class="line" lang="plaintext"> * Neither the names of University College Dublin, Washington University in</span>
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59
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<pre style="margin: 0;">+<span id="LC59" class="line" lang="plaintext"> St. Louis, or University of Marburg nor the names of its contributors may</span>
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60
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<pre style="margin: 0;">+<span id="LC60" class="line" lang="plaintext"> be used to endorse or promote products derived from this software without</span>
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61
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<pre style="margin: 0;"> <span id="LC61" class="line" lang="plaintext"> specific prior written permission.</span>
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62
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<pre style="margin: 0;"> <span id="LC62" class="line" lang="plaintext"> .</span>
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<pre style="margin: 0;">-<span id="LC63" class="line" lang="plaintext"> THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND<span class="idiff left right"> </span></span>
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<pre style="margin: 0;">-<span id="LC64" class="line" lang="plaintext"> ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED<span class="idiff left right"> </span></span>
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65
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<pre style="margin: 0;">-<span id="LC65" class="line" lang="plaintext"> WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED.<span class="idiff left right"> </span></span>
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<pre style="margin: 0;">-<span id="LC66" class="line" lang="plaintext"> IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT,<span class="idiff left right"> </span></span>
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67
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<pre style="margin: 0;">-<span id="LC67" class="line" lang="plaintext"> INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING,<span class="idiff left right"> </span></span>
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68
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<pre style="margin: 0;">-<span id="LC68" class="line" lang="plaintext"> BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,<span class="idiff left right"> </span></span>
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69
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<pre style="margin: 0;">-<span id="LC69" class="line" lang="plaintext"> DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF<span class="idiff left right"> </span></span>
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<pre style="margin: 0;">-<span id="LC70" class="line" lang="plaintext"> LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE<span class="idiff left right"> </span></span>
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<pre style="margin: 0;">-<span id="LC71" class="line" lang="plaintext"> OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED<span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC68" class="line" lang="plaintext"> BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,</span>
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<pre style="margin: 0;">+<span id="LC70" class="line" lang="plaintext"> LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE</span>
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<pre style="margin: 0;">+<span id="LC71" class="line" lang="plaintext"> OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED</span>
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<pre style="margin: 0;"> <span id="LC72" class="line" lang="plaintext"> OF THE POSSIBILITY OF SUCH DAMAGE.</span>
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73
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<pre style="margin: 0;"> <span id="LC73" class="line" lang="plaintext"></span>
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74
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74
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<pre style="margin: 0;"> <span id="LC74" class="line" lang="plaintext">Files: propka30/*</span>
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<li id="555c85016bd79aa8bbb523506af81b69d9c69534">
<a href="https://salsa.debian.org/med-team/pdb2pqr/compare/b2177025e88006b17d68bc6636f6b06a037ba24c...f3f79c56ccccd6a55763bea792cf0537e7d0ad92#555c85016bd79aa8bbb523506af81b69d9c69534"><strong>debian/patches/2to3.patch</strong></a>
The diff for this file was not included because it is too large.
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<li id="bc34014ab4b9a49dd7a27bdd8d352912607c3a96">
<a href="https://salsa.debian.org/med-team/pdb2pqr/compare/b2177025e88006b17d68bc6636f6b06a037ba24c...f3f79c56ccccd6a55763bea792cf0537e7d0ad92#bc34014ab4b9a49dd7a27bdd8d352912607c3a96"><strong>debian/patches/series</strong></a>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="4" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="4" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -4,3 +4,4 @@ do_not_try_to_build_removed_js_target.patch</td>
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4
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4
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<pre style="margin: 0;"> <span id="LC4" class="line" lang="plaintext">fix_hardening_no_relro</span>
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5
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5
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<pre style="margin: 0;"> <span id="LC5" class="line" lang="plaintext">fix_no_debug_symbols_warning</span>
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6
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6
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<pre style="margin: 0;"> <span id="LC6" class="line" lang="plaintext">spelling.patch</span>
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7
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<pre style="margin: 0;">+<span id="LC7" class="line" lang="plaintext">2to3.patch</span></pre>
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<a href="https://salsa.debian.org/med-team/pdb2pqr/compare/b2177025e88006b17d68bc6636f6b06a037ba24c...f3f79c56ccccd6a55763bea792cf0537e7d0ad92#8756c63497c8dc39f7773438edf53b220c773f67"><strong>debian/rules</strong></a>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="10" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="10" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -10,7 +10,7 @@ export DEB_CXXFLAGS_MAINT_APPEND = -fPIC -I/usr/share/pyshared/numpy/core/includ</td>
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10
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<pre style="margin: 0;"> <span id="LC10" class="line" lang="make"><span class="k" style="font-weight: 600;">export </span><span class="nv" style="color: #008080;">DEB_FFLAGS_MAINT_APPEND</span> <span class="o" style="font-weight: 600;">=</span> <span class="nt" style="color: #000080;">-fPIC</span></span>
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11
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<pre style="margin: 0;"> <span id="LC11" class="line" lang="make"></span>
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12
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<pre style="margin: 0;"> <span id="LC12" class="line" lang="make"><span class="nl">%</span><span class="o" style="font-weight: 600;">:</span></span>
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<pre style="margin: 0;">-<span id="LC13" class="line" lang="make"> dh <span class="nv" style="color: #008080;">$@</span> <span class="nt" style="color: #000080;">--with</span> python<span class="idiff left right">2</span></span>
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<pre style="margin: 0;">+<span id="LC13" class="line" lang="make"> dh <span class="nv" style="color: #008080;">$@</span> <span class="nt" style="color: #000080;">--with</span> python<span class="idiff left right">3</span></span>
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<pre style="margin: 0;"> <span id="LC14" class="line" lang="make"></span>
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<pre style="margin: 0;"> <span id="LC15" class="line" lang="make"><span class="nl">override_dh_auto_clean</span><span class="o" style="font-weight: 600;">:</span></span>
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<pre style="margin: 0;"> <span id="LC16" class="line" lang="make"> <span class="o" style="font-weight: 600;">(</span> <span class="nb" style="color: #0086b3;">cd </span>pdb2pka <span class="o" style="font-weight: 600;">&&</span> <span class="se" style="color: #d14;">\</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -28,7 +28,7 @@ override_dh_auto_configure:</td>
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<pre style="margin: 0;"> <span id="LC28" class="line" lang="make"> <span class="nb" style="color: #0086b3;">cp</span> <span class="nt" style="color: #000080;">-a</span> pMC_mult_wrap.cpp pMC_mult_wrap.cpp.saved <span class="o" style="font-weight: 600;">&&</span> <span class="se" style="color: #d14;">\</span></span>
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<pre style="margin: 0;"> <span id="LC29" class="line" lang="make"> <span class="nb" style="color: #0086b3;">cp</span> <span class="nt" style="color: #000080;">-a</span> pMC_mult.py pMC_mult.py.saved <span class="o" style="font-weight: 600;">&&</span> <span class="se" style="color: #d14;">\</span></span>
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<pre style="margin: 0;"> <span id="LC30" class="line" lang="make"> swig <span class="nt" style="color: #000080;">-c</span>++ <span class="nt" style="color: #000080;">-python</span> <span class="nt" style="color: #000080;">-o</span> pMC_mult_wrap.cpp pMC_mult.i <span class="o" style="font-weight: 600;">)</span></span>
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<pre style="margin: 0;">-<span id="LC31" class="line" lang="make"> <span class="idiff left right">python scons/scons.py</span> <span class="se" style="color: #d14;">\</span></span>
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<pre style="margin: 0;">+<span id="LC31" class="line" lang="make"> <span class="idiff left right">scons</span> <span class="se" style="color: #d14;">\</span></span>
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<pre style="margin: 0;"> <span id="LC32" class="line" lang="make"> <span class="nv" style="color: #008080;">URL</span><span class="o" style="font-weight: 600;">=</span><span class="s2" style="color: #d14;">"http://localhost/pdb2pqr/"</span> <span class="se" style="color: #d14;">\</span></span>
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<pre style="margin: 0;"> <span id="LC33" class="line" lang="make"> <span class="nv" style="color: #008080;">PREFIX</span><span class="o" style="font-weight: 600;">=</span><span class="s2" style="color: #d14;">"/usr/share/pdb2pqr"</span></span>
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<pre style="margin: 0;"> <span id="LC34" class="line" lang="make"></span>
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<li id="ddf073741ae9864d648609ddaeefe6a641930e48">
<a href="https://salsa.debian.org/med-team/pdb2pqr/compare/b2177025e88006b17d68bc6636f6b06a037ba24c...f3f79c56ccccd6a55763bea792cf0537e7d0ad92#ddf073741ae9864d648609ddaeefe6a641930e48"><strong>debian/tests/pdb2pka-test</strong></a>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -2,20 +2,21 @@</td>
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<pre style="margin: 0;"> <span id="LC2" class="line" lang="shell"><span class="c" style="color: #998; font-style: italic;"># autopkgtest check: build and run with default test data</span></span>
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<pre style="margin: 0;"> <span id="LC3" class="line" lang="shell"><span class="c" style="color: #998; font-style: italic;"># Author: Tatiana Malygina <merlettaia@gmail.com></span></span>
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<pre style="margin: 0;"> <span id="LC4" class="line" lang="shell"></span>
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<pre style="margin: 0;">-<span id="LC5" class="line" lang="shell"><span class="nb" style="color: #0086b3;">echo</span> <span class="s2" style="color: #d14;">"This test is skipped since apbs Python support does not work"</span></span>
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<pre style="margin: 0;">-<span id="LC6" class="line" lang="shell"><span class="nb" style="color: #0086b3;">exit </span>0</span>
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<pre style="margin: 0;">+<span id="LC5" class="line" lang="shell"><span class="c" style="color: #998; font-style: italic;"># Hmmm, lets see, whether this might work with our 2to3 Python3 port</span></span>
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<pre style="margin: 0;">+<span id="LC6" class="line" lang="shell"><span class="c" style="color: #998; font-style: italic;"># echo "This test is skipped since apbs Python support does not work"</span></span>
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<pre style="margin: 0;">+<span id="LC7" class="line" lang="shell"><span class="c" style="color: #998; font-style: italic;"># exit 0</span></span>
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<pre style="margin: 0;"> <span id="LC8" class="line" lang="shell"></span>
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<pre style="margin: 0;"> <span id="LC9" class="line" lang="shell"><span class="nb" style="color: #0086b3;">set</span> <span class="nt" style="color: #000080;">-e</span></span>
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<pre style="margin: 0;"> <span id="LC10" class="line" lang="shell"></span>
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<pre style="margin: 0;"> <span id="LC11" class="line" lang="shell"><span class="nv" style="color: #008080;">pkg</span><span class="o" style="font-weight: 600;">=</span>pdb2pqr</span>
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<pre style="margin: 0;"> <span id="LC12" class="line" lang="shell"><span class="nv" style="color: #008080;">example_pkg</span><span class="o" style="font-weight: 600;">=</span>pdb2pqr</span>
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<pre style="margin: 0;"> <span id="LC13" class="line" lang="shell"></span>
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<pre style="margin: 0;">-<span id="LC13" class="line" lang="shell"><span class="k" style="font-weight: 600;">if</span> <span class="o" style="font-weight: 600;">[</span> <span class="s2" style="color: #d14;">"</span><span class="nv" style="color: #008080;">$A<span class="idiff left right">DT</span>TMP</span><span class="s2" style="color: #d14;">"</span> <span class="o" style="font-weight: 600;">=</span> <span class="s2" style="color: #d14;">""</span> <span class="o" style="font-weight: 600;">]</span> <span class="p">;</span> <span class="k" style="font-weight: 600;">then</span></span>
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14
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<pre style="margin: 0;">-<span id="LC14" class="line" lang="shell"><span class="k" style="font-weight: 600;"> </span><span class="nv" style="color: #008080;">A<span class="idiff left right">DT</span>TMP</span><span class="o" style="font-weight: 600;">=</span><span class="si" style="color: #d14;">$(</span><span class="nb" style="color: #0086b3;">mktemp</span> <span class="nt" style="color: #000080;">-d</span> /tmp/<span class="k" style="font-weight: 600;">${</span><span class="nv" style="color: #008080;">pkg</span><span class="k" style="font-weight: 600;">}</span><span class="nt" style="color: #000080;">-test</span>.XXXXXX<span class="si" style="color: #d14;">)</span></span>
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<pre style="margin: 0;">-<span id="LC15" class="line" lang="shell"> <span class="nb" style="color: #0086b3;">trap</span> <span class="s2" style="color: #d14;">"rm -rf </span><span class="nv" style="color: #008080;">$A<span class="idiff left right">DT</span>TMP</span><span class="s2" style="color: #d14;">"</span> 0 INT QUIT ABRT PIPE TERM</span>
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<pre style="margin: 0;">+<span id="LC14" class="line" lang="shell"><span class="k" style="font-weight: 600;">if</span> <span class="o" style="font-weight: 600;">[</span> <span class="s2" style="color: #d14;">"</span><span class="nv" style="color: #008080;">$A<span class="idiff left right">UTOPKGTEST_</span>TMP</span><span class="s2" style="color: #d14;">"</span> <span class="o" style="font-weight: 600;">=</span> <span class="s2" style="color: #d14;">""</span> <span class="o" style="font-weight: 600;">]</span> <span class="p">;</span> <span class="k" style="font-weight: 600;">then</span></span>
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<pre style="margin: 0;">+<span id="LC15" class="line" lang="shell"><span class="k" style="font-weight: 600;"> </span><span class="nv" style="color: #008080;">A<span class="idiff left right">UTOPKGTEST_</span>TMP</span><span class="o" style="font-weight: 600;">=</span><span class="si" style="color: #d14;">$(</span><span class="nb" style="color: #0086b3;">mktemp</span> <span class="nt" style="color: #000080;">-d</span> /tmp/<span class="k" style="font-weight: 600;">${</span><span class="nv" style="color: #008080;">pkg</span><span class="k" style="font-weight: 600;">}</span><span class="nt" style="color: #000080;">-test</span>.XXXXXX<span class="si" style="color: #d14;">)</span></span>
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<pre style="margin: 0;">+<span id="LC16" class="line" lang="shell"> <span class="nb" style="color: #0086b3;">trap</span> <span class="s2" style="color: #d14;">"rm -rf </span><span class="nv" style="color: #008080;">$A<span class="idiff left right">UTOPKGTEST_</span>TMP</span><span class="s2" style="color: #d14;">"</span> 0 INT QUIT ABRT PIPE TERM</span>
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<pre style="margin: 0;"> <span id="LC17" class="line" lang="shell"><span class="k" style="font-weight: 600;">fi</span></span>
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<pre style="margin: 0;"> <span id="LC18" class="line" lang="shell"></span>
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<pre style="margin: 0;">-<span id="LC18" class="line" lang="shell"><span class="nb" style="color: #0086b3;">cd</span> <span class="nv" style="color: #008080;">$A<span class="idiff left right">DT</span>TMP</span></span>
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<pre style="margin: 0;">+<span id="LC19" class="line" lang="shell"><span class="nb" style="color: #0086b3;">cd</span> <span class="nv" style="color: #008080;">$A<span class="idiff left right">UTOPKGTEST_</span>TMP</span></span>
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<pre style="margin: 0;"> <span id="LC20" class="line" lang="shell"></span>
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<pre style="margin: 0;"> <span id="LC21" class="line" lang="shell"><span class="nb" style="color: #0086b3;">cp</span> <span class="nt" style="color: #000080;">-a</span> /usr/share/doc/<span class="k" style="font-weight: 600;">${</span><span class="nv" style="color: #008080;">example_pkg</span><span class="k" style="font-weight: 600;">}</span>/examples/<span class="k" style="font-weight: 600;">*</span> <span class="nb" style="color: #0086b3;">.</span></span>
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<pre style="margin: 0;"> <span id="LC22" class="line" lang="shell">find <span class="nb" style="color: #0086b3;">.</span> <span class="nt" style="color: #000080;">-type</span> f <span class="nt" style="color: #000080;">-name</span> <span class="s2" style="color: #d14;">"*.gz"</span> <span class="nt" style="color: #000080;">-exec</span> <span class="nb" style="color: #0086b3;">gunzip</span> <span class="se" style="color: #d14;">\{\}</span> <span class="se" style="color: #d14;">\;</span></span>
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<a href="https://salsa.debian.org/med-team/pdb2pqr/compare/b2177025e88006b17d68bc6636f6b06a037ba24c...f3f79c56ccccd6a55763bea792cf0537e7d0ad92#483c6eba6a58b05023e711621901f7e0a162eb8f"><strong>debian/tests/todo</strong></a>
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<pre style="margin: 0;">+<span id="LC1" class="line" lang="plaintext"></span>
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<pre style="margin: 0;">+<span id="LC4" class="line" lang="plaintext">python3 scons/scons.py basic-test # for a basic functionality test</span>
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<pre style="margin: 0;">+<span id="LC5" class="line" lang="plaintext">python3 scons/scons.py advanced-test # for a single test of ligand and PROPKA support. Requires numpy and PDB2PKA support compiled</span>
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<pre style="margin: 0;">+<span id="LC6" class="line" lang="plaintext">python3 scons/scons.py complete-test # for a complete test of all functionality EXCEPT PDB2PKA. Requires numpy and PDB2PKA support compiled</span>
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<pre style="margin: 0;">+<span id="LC7" class="line" lang="plaintext">python3 scons/scons.py pdb2pka-test</span></pre>
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<pre style="margin: 0;">-<span id="LC1" class="line" lang="plaintext">Name: PDB2PQR</span>
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<pre style="margin: 0;">-<span id="LC2" class="line" lang="plaintext">Registration: "http://spreadsheets.google.com/viewform?\</span>
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<pre style="margin: 0;">-<span id="LC3" class="line" lang="plaintext"> hl=en&formkey=dHFpa3Nvcnl0cjR1U3g3UTdSYU1pWWc6MA.."</span>
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<pre style="margin: 0;">+<span id="LC1" class="line" lang="plaintext">Registration: "http://spreadsheets.google.com/viewform?hl=en&formkey=dHFpa3Nvcnl0cjR1U3g3UTdSYU1pWWc6MA.."</span>
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<pre style="margin: 0;"> <span id="LC2" class="line" lang="plaintext">Reference:</span>
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<pre style="margin: 0;">-<span id="LC5" class="line" lang="plaintext"><span class="idiff left right"> </span>- Author: ></span>
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<pre style="margin: 0;">+<span id="LC3" class="line" lang="plaintext">- Author: ></span>
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<pre style="margin: 0;"> <span id="LC4" class="line" lang="plaintext"> Todd J Dolinsky and Paul Czodrowski and Hui Li and Jens E Nielsen</span>
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<pre style="margin: 0;"> <span id="LC5" class="line" lang="plaintext"> and Jan H Jensen and Gerhard Klebe and Nathan A Baker</span>
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<pre style="margin: 0;">-<span id="LC8" class="line" lang="plaintext"> <span class="idiff left right"> </span>Title: ></span>
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<pre style="margin: 0;">+<span id="LC6" class="line" lang="plaintext"> Title: ></span>
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<pre style="margin: 0;"> <span id="LC7" class="line" lang="plaintext"> PDB2PQR: Expanding and upgrading automated preparation of biomolecular</span>
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<pre style="margin: 0;"> <span id="LC8" class="line" lang="plaintext"> structures for molecular simulations</span>
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<pre style="margin: 0;">-<span id="LC11" class="line" lang="plaintext"> <span class="idiff left right"> </span>Journal: Nucleic Acids Research</span>
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<pre style="margin: 0;">-<span id="LC12" class="line" lang="plaintext"> <span class="idiff left right"> </span>Year: 2007</span>
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<pre style="margin: 0;">-<span id="LC13" class="line" lang="plaintext"> <span class="idiff left right"> </span>Volume: 35</span>
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<pre style="margin: 0;">-<span id="LC14" class="line" lang="plaintext"> <span class="idiff left right"> </span>Pages: W522-5</span>
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<pre style="margin: 0;">-<span id="LC15" class="line" lang="plaintext"> <span class="idiff left right"> </span>DOI: 10.1093/nar/gkm276</span>
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<pre style="margin: 0;">-<span id="LC16" class="line" lang="plaintext"> <span class="idiff left right"> </span>PMID: 17488841</span>
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<pre style="margin: 0;">-<span id="LC17" class="line" lang="plaintext"> <span class="idiff left right"> </span>URL: http://nar.oxfordjournals.org/content/35/suppl_2/W522</span>
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<pre style="margin: 0;">-<span id="LC18" class="line" lang="plaintext"> <span class="idiff left right"> </span>eprint: http://nar.oxfordjournals.org/content/35/suppl_2/W522.full.pdf+html</span>
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<pre style="margin: 0;">-<span id="LC19" class="line" lang="plaintext"><span class="idiff left right"> </span>- Author: ></span>
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<pre style="margin: 0;">+<span id="LC9" class="line" lang="plaintext"> Journal: Nucleic Acids Research</span>
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<pre style="margin: 0;">+<span id="LC10" class="line" lang="plaintext"> Year: 2007</span>
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<pre style="margin: 0;">+<span id="LC11" class="line" lang="plaintext"> Volume: 35</span>
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<pre style="margin: 0;">+<span id="LC12" class="line" lang="plaintext"> Pages: W522-5</span>
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<pre style="margin: 0;">+<span id="LC13" class="line" lang="plaintext"> DOI: 10.1093/nar/gkm276</span>
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<pre style="margin: 0;">+<span id="LC14" class="line" lang="plaintext"> PMID: 17488841</span>
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<pre style="margin: 0;">+<span id="LC15" class="line" lang="plaintext"> URL: http://nar.oxfordjournals.org/content/35/suppl_2/W522</span>
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<pre style="margin: 0;">+<span id="LC16" class="line" lang="plaintext"> eprint: http://nar.oxfordjournals.org/content/35/suppl_2/W522.full.pdf+html</span>
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<pre style="margin: 0;">+<span id="LC17" class="line" lang="plaintext">- Author: ></span>
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<pre style="margin: 0;"> <span id="LC18" class="line" lang="plaintext"> Todd J Dolinsky and Jens E Nielsen and J Andrew McCammon and Nathan A Baker</span>
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<pre style="margin: 0;">-<span id="LC21" class="line" lang="plaintext"> <span class="idiff left right"> </span>Title: ></span>
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<pre style="margin: 0;">+<span id="LC19" class="line" lang="plaintext"> Title: ></span>
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<pre style="margin: 0;"> <span id="LC20" class="line" lang="plaintext"> PDB2PQR: an automated pipeline for the setup, execution, and analysis</span>
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<pre style="margin: 0;"> <span id="LC21" class="line" lang="plaintext"> of Poisson-Boltzmann electrostatics calculations</span>
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<pre style="margin: 0;">-<span id="LC24" class="line" lang="plaintext"> <span class="idiff left right"> </span>Journal: Nucleic Acids Research</span>
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<pre style="margin: 0;">-<span id="LC25" class="line" lang="plaintext"> <span class="idiff left right"> </span>Year: 2004</span>
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<pre style="margin: 0;">-<span id="LC26" class="line" lang="plaintext"> <span class="idiff left right"> </span>Volume: 32</span>
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<pre style="margin: 0;">-<span id="LC27" class="line" lang="plaintext"> <span class="idiff left right"> </span>Pages: W665-W667</span>
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<pre style="margin: 0;">-<span id="LC28" class="line" lang="plaintext"> <span class="idiff left right"> </span>DOI: 10.1093/nar/gkh381</span>
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<pre style="margin: 0;">-<span id="LC29" class="line" lang="plaintext"> <span class="idiff left right"> </span>PMID: 15215472</span>
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<pre style="margin: 0;">-<span id="LC30" class="line" lang="plaintext"> <span class="idiff left right"> </span>URL: http://nar.oxfordjournals.org/content/32/suppl_2/W665.abstract</span>
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<pre style="margin: 0;">-<span id="LC31" class="line" lang="plaintext"> <span class="idiff left right"> </span>eprint: http://nar.oxfordjournals.org/content/32/suppl_2/W665.full.pdf+html</span>
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<pre style="margin: 0;">-<span id="LC32" class="line" lang="plaintext"><span class="idiff left right"> </span>- Debian-Package: propka</span>
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<pre style="margin: 0;">-<span id="LC33" class="line" lang="plaintext"> <span class="idiff left right"> </span>Author: Hui Li and Andrew D Robertson and Jan H Jensen</span>
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<pre style="margin: 0;">-<span id="LC34" class="line" lang="plaintext"> <span class="idiff left right"> </span>Title: ></span>
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<pre style="margin: 0;">+<span id="LC22" class="line" lang="plaintext"> Journal: Nucleic Acids Research</span>
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<pre style="margin: 0;">+<span id="LC23" class="line" lang="plaintext"> Year: 2004</span>
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24
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<pre style="margin: 0;">+<span id="LC24" class="line" lang="plaintext"> Volume: 32</span>
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<pre style="margin: 0;">+<span id="LC25" class="line" lang="plaintext"> Pages: W665-W667</span>
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<pre style="margin: 0;">+<span id="LC26" class="line" lang="plaintext"> DOI: 10.1093/nar/gkh381</span>
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<pre style="margin: 0;">+<span id="LC27" class="line" lang="plaintext"> PMID: 15215472</span>
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<pre style="margin: 0;">+<span id="LC28" class="line" lang="plaintext"> URL: http://nar.oxfordjournals.org/content/32/suppl_2/W665.abstract</span>
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29
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<pre style="margin: 0;">+<span id="LC29" class="line" lang="plaintext"> eprint: http://nar.oxfordjournals.org/content/32/suppl_2/W665.full.pdf+html</span>
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<pre style="margin: 0;">+<span id="LC30" class="line" lang="plaintext">- Debian-Package: propka</span>
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<pre style="margin: 0;">+<span id="LC31" class="line" lang="plaintext"> Author: Hui Li and Andrew D Robertson and Jan H Jensen</span>
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<pre style="margin: 0;">+<span id="LC32" class="line" lang="plaintext"> Title: ></span>
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<pre style="margin: 0;"> <span id="LC33" class="line" lang="plaintext"> Very fast empirical prediction and rationalization of protein pKa values</span>
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<pre style="margin: 0;">-<span id="LC36" class="line" lang="plaintext"> <span class="idiff left right"> </span>Journal: Proteins</span>
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<pre style="margin: 0;">-<span id="LC37" class="line" lang="plaintext"> <span class="idiff left right"> </span>Year: 2005</span>
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<pre style="margin: 0;">-<span id="LC38" class="line" lang="plaintext"> <span class="idiff left right"> </span>Volume: 61</span>
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<pre style="margin: 0;">-<span id="LC39" class="line" lang="plaintext"> <span class="idiff left right"> </span>Number: 4</span>
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<pre style="margin: 0;">-<span id="LC40" class="line" lang="plaintext"> <span class="idiff left right"> </span>Pages: 704-21</span>
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<pre style="margin: 0;">-<span id="LC41" class="line" lang="plaintext"> <span class="idiff left right"> </span>DOI: 10.1002/prot.20660</span>
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<pre style="margin: 0;">-<span id="LC42" class="line" lang="plaintext"> <span class="idiff left right"> </span>PMID: 16231289</span>
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<pre style="margin: 0;">-<span id="LC43" class="line" lang="plaintext"> <span class="idiff left right"> </span>URL: http://onlinelibrary.wiley.com/doi/10.1002/prot.20660/abstract</span>
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<pre style="margin: 0;">-<span id="LC44" class="line" lang="plaintext"> <span class="idiff left right"> </span>eprint: http://onlinelibrary.wiley.com/doi/10.1002/prot.20660/pdf</span>
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<pre style="margin: 0;">+<span id="LC34" class="line" lang="plaintext"> Journal: Proteins</span>
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<pre style="margin: 0;">+<span id="LC35" class="line" lang="plaintext"> Year: 2005</span>
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<pre style="margin: 0;">+<span id="LC36" class="line" lang="plaintext"> Volume: 61</span>
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<pre style="margin: 0;">+<span id="LC37" class="line" lang="plaintext"> Number: 4</span>
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<pre style="margin: 0;">+<span id="LC38" class="line" lang="plaintext"> Pages: 704-21</span>
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<pre style="margin: 0;">+<span id="LC39" class="line" lang="plaintext"> DOI: 10.1002/prot.20660</span>
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<pre style="margin: 0;">+<span id="LC40" class="line" lang="plaintext"> PMID: 16231289</span>
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41
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<pre style="margin: 0;">+<span id="LC41" class="line" lang="plaintext"> URL: http://onlinelibrary.wiley.com/doi/10.1002/prot.20660/abstract</span>
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42
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<pre style="margin: 0;">+<span id="LC42" class="line" lang="plaintext"> eprint: http://onlinelibrary.wiley.com/doi/10.1002/prot.20660/pdf</span>
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45
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<pre style="margin: 0;"> <span id="LC43" class="line" lang="plaintext">Registry:</span>
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46
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<pre style="margin: 0;">-<span id="LC46" class="line" lang="plaintext"><span class="idiff left right"> </span>- Name: OMICtools</span>
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<td class="diff-line-num old old_line" data-linenumber="47" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
47
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<pre style="margin: 0;">-<span id="LC47" class="line" lang="plaintext"> <span class="idiff left right"> </span>Entry: OMICS_14370</span>
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<td class="diff-line-num old old_line" data-linenumber="48" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
48
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<pre style="margin: 0;">-<span id="LC48" class="line" lang="plaintext"><span class="idiff left right"> </span>- Name: bio.tools</span>
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<td class="diff-line-num old old_line" data-linenumber="49" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
49
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<pre style="margin: 0;">-<span id="LC49" class="line" lang="plaintext"> <span class="idiff left right"> </span>Entry: NA</span>
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50
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<pre style="margin: 0;">-<span id="LC50" class="line" lang="plaintext"><span class="idiff left right"> </span>- Name: RRID</span>
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51
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<pre style="margin: 0;">-<span id="LC51" class="line" lang="plaintext"> <span class="idiff left right"> </span>Entry: NA</span></pre>
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44
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<pre style="margin: 0;">+<span id="LC44" class="line" lang="plaintext">- Name: OMICtools</span>
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45
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<pre style="margin: 0;">+<span id="LC45" class="line" lang="plaintext"> Entry: OMICS_14370</span>
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46
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<pre style="margin: 0;">+<span id="LC46" class="line" lang="plaintext">- Name: bio.tools</span>
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47
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<pre style="margin: 0;">+<span id="LC47" class="line" lang="plaintext"> Entry: NA</span>
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48
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<pre style="margin: 0;">+<span id="LC48" class="line" lang="plaintext">- Name: RRID</span>
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49
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<pre style="margin: 0;">+<span id="LC49" class="line" lang="plaintext"> Entry: NA</span></pre>
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