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jimmyjbling / VirtualDrugBuffet

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`neutralize_mol` is throwing a ValanceError #4

Closed jimmyjbling closed 1 month ago

jimmyjbling commented 1 month ago

This function should not be able to do that... Need to look into which smiles is causing it

jimmyjbling commented 1 month ago

Ha I found it! its an issue with and edge case where B can have 4 bonds, making it negatively charged. It cannot be neutralized by adding a H (violates valence) but the SMARTS string I stole for this missed it. I updated the string to account for it.