[Open Babel] Some questions about conformation optimization

2019-09-18 Thread 20520181152664
Thank you for reading this email.I have a question to confirm: I want to get the 3D coordinates of the molecules,after operations just like your example: obabelligand.babel.smi-Oligand.babel.sdf--gen3d--conformer--nconf20--weighted Can we think of this conformation as the most stable conforma

[Open Babel] Strange behaviour with pdbqt format

2019-09-18 Thread HORACIO EMILIO PEREZ SANCHEZ
Hi,  we are using Open Babel 2.4.1 and we have found a very strange behaviour when converting pdbqt format; for instance:   a) babel 3CQA.pdbqt 3CQA_2.pdbqt   (file is pasted below)   it makes unnecessary modifications to several parts of the file   or   b) babel *.pdbqt -opdbqt te