Thu 19 Jan 2006 10:49:49 AM UTC, comment #1:
BKchem does not handle stereochemistry yet, so it forgets all the stereochemical information when it reads the molfile and then submits a structure with undefined stereochemistry into the IUPAC InChI program. Therefore the output differs in the stereochemical layers.
This will hopefully change in future, but there is no easy solution to this problem other than implementing handling of stereochemistry into BKChem.
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Thu 19 Jan 2006 10:28:31 AM UTC, original submission:
The InChI generated from BKChem for ferolin.mol is:
InChI=1/C22H30O4/c1-15(2)19-11-13-22(4,25)12-5-6-16(3)14-20(19)26-21(24)17-7-9-18(23)10-8-17/h6-11,13,15,19-20,23,25H,5,12,14H2,1-4H3/b13-11-,16-6+
while the InChI from the original command line tool is:
InChI=1/C22H30O4/c1-15(2)19-11-13-22(4,25)12-5-6-16(3)14-20(19)26-21(24)17-7-9-18(23)10-8-17/h6-11,13,15,19-20,23,25H,5,12,14H2,1-4H3/b13-11-,16-6+/t19?,20-,22?/m0/s1
The IUPAC tool was called with /AUXNONE /STDIO, like BKChem does as far as my limited Python knowledge goes.
There is clearly someting missing in the BKChem output.
regards,
Ernst-Georg Schmid
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