Minor bugfix with RDKitMol.SetAtomMapNumbers()

xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.

https://xiaoruidong.github.io/RDMC/

MIT License

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Closed kspieks closed 2 years ago

kspieks commented 2 years ago

This PR fixes a minor bug with RDKitMol.SetAtomMapNumbers(). The syntax of if <iteratable>: gives the error

ValueError: The truth value of an array with more than one element is ambiguous. Use a.any() or a.all()

This PR implements the simple fix.

Thanks for this great wrapper!!!