Hello
I am trying to go from a set of rotorKeys (lists of integers, conforming to
the rotor rules) to a set of conformers attached to the OBMol object, given
a base coordinate set (which I take to mean bond angles and lengths and
dihedrals including non-heavy atoms).
The example given in the OBRotamerList docs page,
http://openbabel.org/api/current/classOpenBabel_1_1OBRotamerList.shtml#_details,
seems to me to be doing this. However, when I try it and call
mol.NumConformers, I get zero conformers.
I apologize if this question is answered by looking at the docs, but I'm
kinda stuck here. I just want to go from rotorkeys to multiple conformers
in an OBMol object, given the base coordinates.
Thanks
Kasper
------------------------------------------------------------------------------
Live Security Virtual Conference
Exclusive live event will cover all the ways today's security and
threat landscape has changed and how IT managers can respond. Discussions
will include endpoint security, mobile security and the latest in malware
threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
