Alternatives and similar repositories for FPSim2

Users that are interested in FPSim2 are comparing it to the libraries listed below

• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆108Updated 11 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆145Updated 2 years ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆194Updated 6 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆221Updated 4 months ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆115Updated 2 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆90Updated 4 months ago
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆90Updated 2 years ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆84Updated this week
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆127Updated 3 weeks ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆174Updated 5 years ago
• rinikerlab / lightweight-registration
  lwreg is a lightweight registration system for chemical registration and data storage.
  ☆76Updated last month
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆174Updated 2 months ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆106Updated 2 months ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆146Updated 7 months ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆88Updated 2 years ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆79Updated 3 weeks ago
• molecularinformatics / roshambo
  ☆82Updated 11 months ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆37Updated last month
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆122Updated 2 years ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆81Updated last week
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆135Updated 9 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• connorcoley / scscore
  ☆103Updated 4 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆85Updated 3 years ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆142Updated last week
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆192Updated last week
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆89Updated 2 months ago
• molecularinformatics / Computational-ADME
  ☆90Updated last year
• reymond-group / mhfp
  Molecular MHFP fingerprints for cheminformatics applications
  ☆89Updated 2 years ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆202Updated last week