Electrostatics/pdb2pqr

Run pdb2pqr as python library

dargen3 opened this issue · 1 comments

Hello,

I'd like to thank you for pdb2pqr. It's a great tool! I would like to ask for your help. I am using pdb2pqr30 to protonate the structure using bash command:

pdb2pqr30 --log-level DEBUG --noopt --titration-state-method propka --with-ph <ph> --pdb-output <pdb_output> <pdb_input> <pqr_file>
Could you please guide me how to execute this command using the python API described by https://pdb2pqr.readthedocs.io/en/latest/api/index.html? I've tried it for hours with no results. You can also add this as an example on the API web page. I think enough users would appreciate it.

Regards,
Ondrej

Can you please share the code you've written so far and the problems you have encountered?