Dear, Can the OBConversion class treat an input sd-file as a multi- conformational file and hence automatically generate molecules that contain more than set of coordinates? More specifically, when reading an sd-file, can the OBConversion class 'detect' whether subsequent molecules are identical in terms of their connectivity and atom type ordering, but different in terms of their coordinates (and therefore considered to be conformers of the same molecule). I know this is possible in the OEChem library of OpenEye, but from reading the documentation I can't figure it out for OB...
Many thx, Hans www.silicos.com ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
