Alternatives and similar repositories for FPSim2:

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

• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆114Updated 2 years ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆139Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated 2 years ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆214Updated last month
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆187Updated 3 months ago
• molecularinformatics / roshambo
  ☆78Updated 8 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆116Updated 2 years ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆103Updated 4 months ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆103Updated 8 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆167Updated last month
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated last month
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆201Updated 8 months ago
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆122Updated 6 months ago
• rinikerlab / lightweight-registration
  lwreg is a lightweight registration system for chemical registration and data storage.
  ☆72Updated last week
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated last month
• volkamerlab / opencadd
  A Python library for structural cheminformatics
  ☆99Updated this week
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆180Updated 3 weeks ago
• czodrowskilab / VSFlow
  ☆88Updated 2 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆173Updated 9 months ago
• durrantlab / dimorphite_dl
  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…
  ☆29Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆68Updated last month
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆88Updated 2 years ago
• molecularinformatics / Computational-ADME
  ☆85Updated last year
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆56Updated 4 months ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆82Updated 3 years ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆81Updated last year
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆71Updated 4 months ago
• PatWalters / TS
  Thompson Sampling
  ☆66Updated 3 weeks ago
• connorcoley / scscore
  ☆95Updated 4 years ago