I'm unhappy with some of the recent changes because they reduce code segregation. Up to now, OBConversion (and also babel and the GUI) didn't know anything about chemistry - mol.h was not #included. Maybe this is a bit of a fetish, but I do think it helps to keep large projects manageable if parts can be independently compiled and linked. Even when they cannot, it is also better to keep the dependency in one direction only, which is ensured by using a plugin. The price paid is slightly more complicated and less obvious code.
I have committed an op which has similar read-conformers functionality when used with (o)babel. (It handles multiple groups of conformers and allows conformers to have different titles.) Use with OBConversion::Read() etc. (a bit less convenient) is illustrated at the end of readconformers.cpp. I've commented out your changes in OBConversion, but only to avoid incompatibilities. If you would rather do it this way, we should discuss it further. Chris ------------------------------------------------------------------------------ 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-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
