ligand-based virtual screening with consensus queries
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Oct 27, 2023 - OCaml
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maccs
Here are 4 public repositories matching this topic...
A proof-of-concept type demo of the Binary Encoded SMARTS Pattern Enumeration + Molecular aCCess System molecular descriptor developed as part of Bachelor's Thesis: "Molecular descriptor engineering for machine learning predictions in atmospheric science." Includes a toy data set for demonstrative purposes.
python machine-learning cheminformatics supervised-learning maccs molecular-descriptor thesis-project molecular-descriptors krr vapour-pressure maccs-fingerprint
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May 21, 2024 - Python
High-performance molecular fingerprint computation and similarity search in Rust. 100% RDKit-accurate MACCS-166, Morgan/ECFP, parallel screening.
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Jun 2, 2026 - Rust
MOLRAPTOR is an open-source cheminformatics software package with a Python API and command-line interface for reproducible, SMILES-first generation of binary molecular fingerprints.
fingerprint rdkit morgan maccs fingerprints-generator featmorgan atompair torsion-fingerprint layered-fingerprint
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Jul 26, 2026 - Python
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