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counted-unfolded-fingerprint

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UnixJunkie / molenc

MolEnc: a molecular encoder using rdkit and OCaml.

python-script rdkit chemoinformatics qsar lbvs ocaml-program chemical-fingerprint signature-molecular-descriptor molecular-encoding atom-pairs pharmacophore-points counted-unfolded-fingerprint

Updated Jan 8, 2025
OCaml

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