Re: [Open Babel] atom names stripped in OBminimize

2015-11-20 Thread S.L. Chan
.org/documentation/file-format-content/format33/sect9.html I don't know why the atom name is not preserved. Ling   From: "Bennion, Brian" To: "openbabel-discuss@lists.sourceforge.net" Sent: Thursday, November 19, 2015 4:17 PM Subject: [Open Babel] atom names stripped i

[Open Babel] atom names stripped in OBminimize

2015-11-19 Thread Bennion, Brian
Hello I recently noted with the help of a colleague that atom names were not being output properly after an OBminimization operation on a pdb file, especially one that contains a Bromine atom. The command I use is obminimize -ff UFF -sd -n 5000 -opdb ligand.pdb > ligandMin.pdb The input ligand