utils/mol2concatinated_vector: changes for xai

basf / MolPipeline

MIT License

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utils/mol2concatinated_vector: changes for xai #33

Closed JochenSiegWork closed 2 months ago

JochenSiegWork commented 2 months ago

This PR provides some new utils functionality for automatically extracting specific subpipelines from a given Pipeline and added additional functions to mol2concatinated_vector

JochenSiegWork commented 2 months ago

tests fail because of a bug in the current RDKit pypi version. However, the bug is fixed in the newest RDKit version and we are waiting for the version bump pypi. See https://github.com/kuelumbus/rdkit-pypi/pull/100 for details.