Re: [OpenBabel-Devel] [AMBER] PDB CONECT issues with OpenBabel 3.0 and antechamber from Elvis Martis on 2019-10-10 (Amber Archive Oct 2019)

2019-11-02 Thread Noel O'Boyle
For the record... http://archive.ambermd.org/201910/0141.html ___ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel

Re: [OpenBabel-Devel] [AMBER] PDB CONECT issues with OpenBabel 3.0 and antechamber from Elvis Martis on 2019-10-10 (Amber Archive Oct 2019)

2019-11-02 Thread Koes, David
FYI, in OpenBabel 3.0 outputting bond orders with multiple CONECT records can be disabled as an option: Write Options, e.g. -xo n Do not write duplicate CONECT records to indicate bond order o Write origin in space group label (CRYST1 section) David Koes Assistant Professor Computational &