itiwks-> /usr/people/douglas/programs/openbabel-2.3.2/build/bin/obabel -L ops 0xout <file.xxx> Additional file output addfilename Append input filename to title AddInIndex Append input index to title AddPolarH Adds hydrogen to polar atoms only canonical Canonicalize the atom order energy ForceField Energy Evaluation (not displayed in GUI) fillUC Fill the unit cell (strict or keepconnect) gen2D Generate 2D coordinates gen3D Generate 3D coordinates largest # <descr> Output # mols with largest values minimize ForceField Energy Minimization (not displayed in GUI) partialcharge <method> Calculate partial charges by specified method readconformer Adjacent conformers combined into a single molecule s Isomorphism filter(-s, -v options replacement)(not displayed in GUI) smallest # <descr> Output # mols with smallest values of descriptor(not displayed in GUI) sort <desc> Sort by descriptor(~desc for reverse) unique [param] remove duplicates by descriptor;default inchi v Isomorphism filter(-s, -v options replacement)(not displayed in GUI)
I see no mention of conformers right enough ... However obabel -H output includes the line: --writeconformers Output multiple conformers separately -- View this message in context: http://forums.openbabel.org/Generating-a-diverse-set-of-conformers-tp4656011p4657399.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Is your legacy SCM system holding you back? Join Perforce May 7 to find out: • 3 signs your SCM is hindering your productivity • Requirements for releasing software faster • Expert tips and advice for migrating your SCM now http://p.sf.net/sfu/perforce _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
