UnixJunkie / molenc Star 18 Code Issues Pull requests 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 Jul 30, 2024 OCaml
UnixJunkie / hts_shrink Star 7 Code Issues Pull requests Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets hts chemoinformatics qsar lbvs cadd applicability-domain ocaml-program sample-selection parzen-window bandwidth-selection Updated Nov 28, 2023 OCaml
UnixJunkie / rankers Star 6 Code Issues Pull requests Reference implementation of the Vanishing Ranking Kernels (VRK) method kde hts classification chemoinformatics qsar lbvs cadd vrk applicability-domain ocaml-program bandwidth-selection Updated Jan 5, 2023 OCaml