Nathan Baker

Can you please provide the PDB and MOL2 file that generated the problem? Thank you.

@speleo3 and @orbeckst -- do you see any use cases where PQR-like information would be useful in mmCIF format? If not, we'll probably treat this as low priority. Thanks!

Oops -- sorry about that! I re-opened the original issue. ________________________________ From: Thomas Holder Sent: Monday, January 25, 2021 11:05 PM To: Electrostatics/pdb2pqr Cc: Nathan Baker ; Assign Subject: Re:...

I am working on it as quickly as I can. Would you like to help?

Sure! I have some initial code that I'll post in a few days. The PDB -> CIF translation works well but I was holding off releasing it to get the...

I agree. I will make the change when I have the time... unless anyone else beats me to it. :) Thanks!

For clarification, this is "few days" in COVID time: I'm still working on the code. I wrote most of it and then found a better way to do it so...

No, but we should probably address this in https://github.com/Electrostatics/pdb2cif. @danny305 -- I was going to redirect you over there as well for this thread.

Let's move this discussion to the other repo. Can you provide description of what Gemmi does over there? Thanks.

This is the old test from Scons. However, it uses a strange mix of PROPKA and PDB2PKA functionality that I cannot follow: ``` runTest = env.Command(['adv-test/test-output-user.pqr', 'adv-test/test-output-user.propka'], 'adv-test/LIG_1HPX.mol2', commandLineStart +...