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chemoinformatics

Here are 5 public repositories matching this topic...

UnixJunkie / ACPC

Chemoinformatics tool for ligand-based virtual screening

ocaml chemoinformatics ligand lbvs partial-charges

Updated Jan 11, 2023
OCaml

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 Nov 15, 2024
OCaml

UnixJunkie / consent

ligand-based virtual screening with consensus queries

ocaml consensus fingerprint chemical chemoinformatics ligand lbvs ecfp4 maccs molprint2d

Updated Oct 27, 2023
OCaml

UnixJunkie / hts_shrink

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

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

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