Use the CDK atom types to do the valence check, falling back to simpl… - #40
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johnmay wants to merge 1 commit into
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Use the CDK atom types to do the valence check, falling back to simpl…#40johnmay wants to merge 1 commit into
johnmay wants to merge 1 commit into
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…e switch as was existing already.
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NVM I found the InChI failures, related to bad stereo depictions in ChEMBL |
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…e switch as was existing already.
Minor fix to CDK's
hasValenceError()fix API compliance.I need to make some internal changes to capture unspecified ExtendedTetrahedral, the other thing I was wondering is I only see 3 failures yet the InChI/InChIKey is also reporting as not complete - is that due to the @ignore tests?