[Debian-med-packaging] python3 PR for pdb2pqr

[Drew Parsons]

On 2020-03-25 19:37, Andreas Tille wrote:
> Hi Drew,
> 
> On Wed, Mar 25, 2020 at 04:11:53PM +0800, Drew Parsons wrote:
>> Hi Andreas, I was looking in on the python 3 status of pdb2pqr, and 
>> saw
>> you've been making some python3 patches.
>> 
>> I saw also there's an upstream PR addressing python3 support,
>> https://github.com/Electrostatics/apbs-pdb2pqr/pull/516
> 
> Cool.  I admit I had not checked this.  May be its helpful to drop
> my patches and apply this instead?

I imagine so.  Thomas Holder sounds confident that his PR is in good 
order, so using it will help align with upstream once they merge the PR.

> 
>> Some of their patching is already in your patch but I'm not sure if 
>> it's
>> wholly the same.  So I thought to ask if this PR#516 is useful for you 
>> to
>> get pdb2pqr back into testing.
>> 
>> The pH-dependent H+ charging feature of pdb2pqr is what brought it to 
>> my
>> attention, I mean to look closer how they're doing that.
> 
> It would be super helpful if you could take over.

I can do that.


> I'm swamped with COVID-19 organisation.  BTW, would you consider
> pdb2pqr COVID-19 relevant?  We could add it to our list than.
> 

Potentially relevant. In principle it could be used, it depends on 
whether anyone is actually using it to model the COVID-19 proteins or 
RNA. I'd be happy to cooperate with anyone wanting to do that, but I'm 
not medical enough to know what the relevant proteins are that need 
computational study.

Drew