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double bond geometry/tautomers in .sdf file needs to be checked #2
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Smiles to InChi to sdf conversion has thrown some double bonds into the wrong positions
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Smiles to InChi to sdf conversion has thrown some double bonds into the wrong positions
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mattodd commentedon May 11, 2013
Was this dealt with in the current version of the sdf file? @murrayfold ?
murrayfold commentedon May 12, 2013
Everything is OK in the SDF file. I've noticed this with the InChi's before and flagged it with Chris S. He told be there shouldn't be an issues but there blatantly is. It might be to do with the way we are generating them. I'll try and find time after the meeting today to look at this