Alternatives and similar repositories for espsim

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

• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆185Updated last week
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆188Updated 4 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆144Updated last year
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆171Updated last month
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆202Updated last week
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆145Updated 6 months ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆190Updated last year
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆188Updated last month
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆132Updated last month
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆207Updated 9 months ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated 2 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆87Updated 2 months ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆237Updated 3 weeks ago
• MolSSI-Education / iqb-2025
  This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…
  ☆79Updated 2 weeks ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆140Updated last week
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆83Updated 3 weeks ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆107Updated last year
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆185Updated 10 months ago
• molecularinformatics / roshambo
  ☆80Updated 10 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆150Updated last month
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆172Updated 5 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆69Updated 3 months ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆115Updated 2 years ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆236Updated last month
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆93Updated this week
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆124Updated 3 months ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆187Updated 4 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆119Updated 2 years ago
• DrrDom / pmapper
  3D pharmacophore signatures and fingerprints
  ☆104Updated last month
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆135Updated this week