🪲 Bug fix: RDKit similarities are incompatible with MAPchiral FPs

IBM / Hestia-OOD

Independent evaluation set construction for trustworthy ML models in biochemistry

https://ibm.github.io/Hestia-OOD/

MIT License

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🪲 Bug fix: RDKit similarities are incompatible with MAPchiral FPs #27

Closed RaulFD-creator closed 1 month ago

RaulFD-creator commented 1 month ago

Implemented new bulk similarities following the RDKit code, but in Python with Numpy. They are less efficient as discussed in #19, but they are the only current solution.