Re: [Open Babel] set the atom type in python interface

Hi, Here you go: from openbabel import OBAtomAtomIter,OBTypeTable # setup typetable to translate atom types typetable = OBTypeTable() typetable.SetFromType('INT') typetable.SetToType('SYB') lig = pybel.readfile('sdf', "xxx.sdf").next() types = [typetable.Translate(a.type) for a in lig.atoms]

[Open Babel] set the atom type in python interface

Dear all, I would like to get the SYB type of the atom using the python interface, however, it always gives the INT type, how can I set it to be SYB type? By studying the C++ code I know how to do it in C++. But using python is much more convenient for me. So far my code is like ```

Re: [Open Babel] Confab: rotatable bond detection

I am finding the same issue. In a molecule with 8 rotatable bonds, confab identifies 2 and produces 3 conformers. -- View this message in context: http://forums.openbabel.org/Confab-rotatable-bond-detection-tp4659190p4659266.html Sent from the General discussion mailing list archive at