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Projects in Awesome Lists tagged with lbvs
A curated list of projects in awesome lists tagged with lbvs .
https://github.com/unixjunkie/molenc
MolEnc: a molecular encoder using rdkit and OCaml.
atom-pairs chemical-fingerprint chemoinformatics counted-unfolded-fingerprint lbvs molecular-encoding ocaml-program pharmacophore-points python-script qsar rdkit signature-molecular-descriptor
Last synced: 15 Oct 2024
https://github.com/unixjunkie/acpc
Chemoinformatics tool for ligand-based virtual screening
chemoinformatics lbvs ligand ocaml partial-charges
Last synced: 15 Oct 2024
https://github.com/unixjunkie/align-it
backup of silicos-it's align-it-1.0.4
Last synced: 15 Oct 2024
https://github.com/unixjunkie/consent
ligand-based virtual screening with consensus queries
chemical chemoinformatics consensus ecfp4 fingerprint lbvs ligand maccs molprint2d ocaml
Last synced: 15 Oct 2024
https://github.com/unixjunkie/hts_shrink
Reference implementation of the Distance-Based Boolean Applicability Domain for HTS datasets
applicability-domain bandwidth-selection cadd chemoinformatics hts lbvs ocaml-program parzen-window qsar sample-selection
Last synced: 15 Oct 2024
https://github.com/unixjunkie/rankers
Reference implementation of the Vanishing Ranking Kernels (VRK) method
applicability-domain bandwidth-selection cadd chemoinformatics classification hts kde lbvs ocaml-program qsar vrk
Last synced: 15 Oct 2024
https://github.com/unixjunkie/lbvs_no_decoys
Two datasets for Ligand-Based Virtual Screening benchmarking without decoys
Last synced: 15 Oct 2024