> I have prepared one more patch (attached) against the latest SVN OpenBabel. > With this patch the mighty OpenBabel can correctly assign MMFF94 types of ALL > of the 761 structures of the CCL.NET MMFF validation suite starting from the > original .mol2 file! Before this patch I had to use a MOL/SDF file translated > from the MOL2 file with some manual fixes.
Thanks Paolo. At the moment, this is incorporated into SVN trunk, and will shortly be merged into the 2-3-x branch for the 2.3.1 release. For those of you who haven't been following, Paolo has done a lot of great work tracking down issues with the MMFF94 implementation -- it's a complicated force field. Thanks again, -Geoff ------------------------------------------------------------------------------ Lotusphere 2011 Register now for Lotusphere 2011 and learn how to connect the dots, take your collaborative environment to the next level, and enter the era of Social Business. http://p.sf.net/sfu/lotusphere-d2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
