Hello, I am trying to convert smiles of a molecule to pdb and xyz using babel. My pdb looks fine but the xyz is all scrambled up. I would be really thankful if anyone can help me out with this. The molecule is a C70 fullerene derivative.
Here is the smiles file: http://forums.openbabel.org/file/n4621020/test.smi test.smi obabel test.smi -O test.pdb --gen3d The pdb file I got : http://forums.openbabel.org/file/n4621020/test.pdb test.pdb obabel test.pdb -O test.xyz --gen3d The xyz file I got: http://forums.openbabel.org/file/n4621020/test.xyz test.xyz Thanks -- View this message in context: http://forums.openbabel.org/xyz-coordinates-scrambled-up-tp4621020.html Sent from the openbabel-devel mailing list archive at Nabble.com. ------------------------------------------------------------------------------ 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-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
