Fingerprints

• CSFP: Connected Subgraph Fingerprint

• 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.
  

• DScribe: Python package for transforming atomic structures into fixed-size numerical fingerprints.
  

  

• Datagrok: Fingerprints in Datagrok

• FPKit: Python-based cheminformatics package for fingerprint-related tasks.
  

  

• MAPC: MinHashed Atom-Pair Fingerprint Chiral
  

• Map4:
  

• 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.
  

  

3D

• E3FP: Extended 3-Dimensional FingerPrint
  

  

Protein-ligand interaction fingerprints

• 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.
  

  

• FIFI: Fragmented Interaction Fingerprint
  

  

• LUNA: Prioritizing virtual screening with interpretable interaction fingerprints
  

  

• 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.
  

  

• SPLIF: Structural Protein–Ligand Interaction Fingerprints (SPLIF)