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lbvs
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Chemoinformatics tool for ligand-based virtual screening
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Jan 11, 2023 - OCaml
MolEnc: a molecular encoder using rdkit and OCaml.
python-scriptrdkitchemoinformaticsqsarlbvsocaml-programchemical-fingerprintsignature-molecular-descriptormolecular-encodingatom-pairspharmacophore-pointscounted-unfolded-fingerprint
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Mar 18, 2025 - OCaml
ligand-based virtual screening with consensus queries
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Oct 27, 2023 - OCaml
Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets
htschemoinformaticsqsarlbvscaddapplicability-domainocaml-programsample-selectionparzen-windowbandwidth-selection
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Nov 28, 2023 - OCaml
Reference implementation of the Vanishing Ranking Kernels (VRK) method
kdehtsclassificationchemoinformaticsqsarlbvscaddvrkapplicability-domainocaml-programbandwidth-selection
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Jan 5, 2023 - OCaml
Two datasets for Ligand-Based Virtual Screening benchmarking without decoys
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Jul 25, 2017
Code for spectropolarimetric analysis of the LBV star P-Cygni.
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Jan 8, 2020 - Jupyter Notebook
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