dmyersturnbull / pippin

Common Scala libraries.
Apache License 2.0
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smilesToInchi sometimes uses the wrong stereochemistry #18

Closed dmyersturnbull closed 4 years ago

dmyersturnbull commented 7 years ago

For example, this: Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1cccnc1

Returns this: InChI=1S/C15H13N3OS2/c1-9-6-11(7-13-14(19)17-15(20)21-13)10(2)18(9)12-4-3-5-16-8-12/h3-8H,1-2H3,(H,17,19,20)

Just to see how weird this result is, check ChemSpider.