Wedge/Dash bonds - ambiguous stereochemistry cases

partridgejiang / Kekule.js

A Javascript cheminformatics toolkit.

http://partridgejiang.github.io/Kekule.js

MIT License

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Wedge/Dash bonds - ambiguous stereochemistry cases #179

Closed ariccillospark closed 4 years ago

ariccillospark commented 4 years ago

Hey buddy! I have come across other cases of false positives with wedge/dash bonds. These cases should not match: Any ideas or advice will be welcome. Tried to see what was happening and it seems that if the parity is the same, it is matching, but I do not know is the issue is with the parity calculation of the chiral nodes or we need to add other check. Thanks in advance!!

partridgejiang commented 4 years ago

Hi @ariccillospark, thanks a lot for the feedback! The issue has been fixed now, please check the latest dist files. btw, the stereo of reversed wedge bond A►B is considered as B behind A, so it is equal to A<<B（here << indicates the hollow wedge bond）, thus the cases in figure 3 are considered as two equal structure.

ariccillospark commented 4 years ago

@partridgejiang Thank you so much for the fix and the clarification on figure 3!!