DScribe: Python package for transforming atomic structures into fixed-size numerical fingerprints.
FPKit: Python-based cheminformatics package for fingerprint-related tasks.
MAPC: MinHashed Atom-Pair Fingerprint Chiral
MoleculaPy: A command-line application that utilizes the RDKit library to compute molecular descriptors and fingerprints, aiding in the analysis and characterization of chemical structures.
QSAR_toolbox: scripts for QSAR model building and fingerprint generation
RDKit: Offers comprehensive tools for fingerprinting and molecular similarity, supporting various fingerprint types for chemical informatics.
SciKit-fingerprints: A Python library for efficient computation of molecular fingerprints.
ChemDes: An integrated web-based platform for molecular descriptor and fingerprint computation.
ChemoPy: A Python library for calculating chemical descriptors for QSAR/SAR/QSPR studies.
3D
E3FP: Extended 3-Dimensional FingerPrint
Protein-ligand interaction fingerprints
LUNA:
2D-SIFt: 2D-SIFt provides a two-dimensional method for analyzing protein-ligand interactions.
BINANA: BINANA is a tool for characterizing the binding interactions of ligands with proteins.
PLIP: An easy and fast web tool for identifying non-covalent interactions between biological macromolecules and their ligands.
ProLIF: ProLIF (Protein-Ligand Interaction Fingerprints) generates interaction fingerprints for complexes made of ligands, protein, DNA, or RNA molecules extracted from molecular dynamics trajectories, docking simulations, and experimental structures.
