UnixJunkie / molenc Star 21 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 May 12, 2026 OCaml
UnixJunkie / ACPC Star 19 Code Issues Pull requests Chemoinformatics tool for ligand-based virtual screening ocaml chemoinformatics ligand lbvs partial-charges Updated Jan 11, 2023 OCaml
UnixJunkie / align-it Star 9 Code Issues Pull requests backup of silicos-it's align-it-1.0.4 ligand lbvs pharmacophore Updated Oct 31, 2018 C++
UnixJunkie / consent Star 8 Code Issues Pull requests 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 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 5 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
UnixJunkie / lbvs_no_decoys Star 2 Code Issues Pull requests Two datasets for Ligand-Based Virtual Screening benchmarking without decoys dataset chemoinformatics lbvs Updated Jul 25, 2017
KeyanGootkin / P-Cygni-Spectropolarimetry Star 0 Code Issues Pull requests Code for spectropolarimetric analysis of the LBV star P-Cygni. polarimetry lbvs Updated Jan 8, 2020 Jupyter Notebook