> On 4 March 2011 10:43, Chris Morley <c.mor...@gaseq.co.uk> wrote:
>> The SDF file for ferrocene (part of the InChI documentation) uses aliases >> "CH" and "CH-" for the carbon atoms. (A very poor practice, in my view.) >> These are expanded in AliasData::FromNameLookup() which the uses the global >> function groupRedraw() from MCDL code to add atoms with coordinates to a 2D >> molecule. Builder is used for 3D molecules and also originally for 2D >> molecules, but MCDL gave better results. >> >> I don't know yet why calling this MCDL function should affect InChI but >> maybe some global or static data in the stereo code is affected? I'll keep >> looking. The error is triggered by stereo perception I added in readOBMol in MCDL. I guess the fix will be to delete stereo info after calling groupRedraw in FromNameLookup or else to avoid perceiving it in the first place (this will involve API changes though). I'll try and figure out the root cause and then make the changes... - Noel ------------------------------------------------------------------------------ What You Don't Know About Data Connectivity CAN Hurt You This paper provides an overview of data connectivity, details its effect on application quality, and explores various alternative solutions. http://p.sf.net/sfu/progress-d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
