mol2morgan_fingerprint: fix bug of mismatched indices after folding #93
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JochenSiegWork
commented
Sep 27, 2024
JochenSiegWork
commented
- _explain_rdmol generated a sparse fingeprint not considering folding of the fingerprint. This led to GetBitInfoMap to return indices corresponding to the non-folded fingerprint. These indices lead to out-of-bounds errors for folded dense fingerprints.
- Fixed this by generating a dense fingerprint in the _explain_rdmol function.
- This fix is needed for the explainability module.
c-w-feldmann
approved these changes
Sep 27, 2024
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