return changed atoms - Githubissues

connorcoley / rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

MIT License

154 stars 53 forks source link

Closed thomasstruble closed 5 years ago

thomasstruble commented 5 years ago

Returns a dictionary of {sanatized smiles: (atom mapped smiles, (changed atoms))} which allows for lookup later based on the sanitized smiles

thomasstruble commented 5 years ago

return changed atoms