Ondřej Schindler

Hello, i use pyDOE lhs for generate a milions of samples in high-dimensional space. Function _lhsclassic was writed quite RAM expensive. I send you improved version of mentioned function. Can...

Hydrogen addition problems with non-experimental input structures

19

Hello, I would like to report a strange behavior of the software tool pdb2pqr30. I am using pdb2pqr30 to protonate a structure with a command: `pdb2pqr30 --log-level DEBUG --with-ph 7.2...

Run pdb2pqr as python library

1

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...