atompair

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NanoBiostructuresRG / molraptor

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

Updated Jul 26, 2026
Python

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