Code

27 extend to more fingerprints#29

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c-w-feldmann merged 24 commits intomainbasf/MolPipeline:mainfrom 27-extend-to-more-fingerprintsbasf/MolPipeline:27-extend-to-more-fingerprintsCopy head branch name to clipboardJun 18, 2024

+712-51

Commits

Commits on Jun 17, 2024

• install numpy<2.0.0 (until rdkit is updated)

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• enable counted fingerprint

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• set numpy < 2.0.0 in requirements.txt

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• set numpy < 2.0.0 in mypy

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Commits on Jun 18, 2024

• implement Mol2PathFP

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• extend docstrings

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• fix type

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• add to init

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• count bonds -> count boUnds

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• implement tests

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• implement maccs key fingerprint

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• add maccs key to init

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• implement tests for maccs key fp

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• Fix copy paste error

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• Add tests for counted fingerprint

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• black

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• Use rdkit structures to compile data for sparse fp

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• Update docstrings

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• disallow fingerprints of length 0

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• switch variable check to guard format

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• remove redundant tests

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• check if at least on bit is greater than the non_counted fp

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• switch to dense

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• check equal non-zero positions

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