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ncats / lychi

Layered Chemical Identifier
Apache License 2.0
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normalizing phosphorus group #2

Open caodac opened 10 years ago

caodac commented 10 years ago

Need to add additional rule to handle [P+][O-] vs P=O; e.g., OO[C@@H]1CCO[P@+]([O-])(N1)N(CCCl)CCCl and OO[C@@H]1CCO[P@](=O)(N1)N(CCCl)CCCl

caodac commented 10 years ago

Actually this is an issue with stereo on P. There is already transformation that takes [P+][O-] and transforms it to P(=O).

caodac commented 10 years ago

The stereo on P is not properly set when setDim() is called.