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jensengroup / propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
http://propka.org
GNU Lesser General Public License v2.1
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Support the CIF/mmCIF file format. #123

Open danny305 opened 3 years ago

danny305 commented 3 years ago

I am familiarizing myself with this repository(release 3.4) and see that in the function read_molecule_file raises a value error if the suffix of the file is not explicitly .pdb.

My research group is in the middle of moving all of our code infrastructure over to the CIF file format since the pdb file format is deprecated.

I have requested this to the authors of some of our dependencies (pdb2pqr, freesasa) last year.

I am wondering if there are any plans to move propka3 to the cif file format?

sobolevnrm commented 3 years ago

We've been slowly working up to CIF support for PDB2PQR and other codes so I think this is feasible in the not-too-distant future.

dargen3 commented 2 years ago

Any update on this, please?