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sustainable-processes / pura

Clean chemical data quickly
MIT License
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zhen: proposed two classes to indentify and fix erratic smiles #2

Closed GZ82 closed 2 years ago

GZ82 commented 2 years ago

appended two classes in compound.py for identify and fix smiles, respectively they may be useful or not and also may not be the best solution for the issue I am trying to solve so feel free to discuss, edit, migrate or delete

GZ82 commented 2 years ago

will revise and push again