Alternatives and similar repositories for molecules

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

• Actelion / openchemlib
  Open source Java-based chemistry library
  ☆103Updated this week
• asad / ReactionDecoder
  Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool
  ☆78Updated 3 years ago
• pnnl / isicle
  In silico chemical library engine for high-accuracy chemical property prediction
  ☆62Updated 5 months ago
• jsme-editor / jsme-editor.github.io
  ☆96Updated 7 months ago
• chembl / chembl_beaker
  RDKit wrapper
  ☆49Updated last year
• lewisacidic / scikit-chem
  A high level cheminformatics package for the Scientific Python stack, built on RDKit.
  ☆65Updated 5 years ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆176Updated 5 years ago
• duerrsimon / substrate-scope-plot
  ☆55Updated 5 months ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆102Updated 5 months ago
• choderalab / openmoltools
  An open set of tools for automating tasks relating to small molecules
  ☆68Updated 3 years ago
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆88Updated last year
• Autodesk / molecular-design-toolkit
  Notebook-integrated tools for molecular simulation and visualization
  ☆168Updated 7 years ago
• samplchallenges / SAMPL6
  Challenge inputs, details, and results for the SAMPL6 series of challenges
  ☆54Updated 3 years ago
• Acellera / htmd
  HTMD: Programming Environment for Molecular Discovery
  ☆268Updated 4 months ago
• thsa / datawarrior
  Interactive data analysis and visualisation with chemical intelligence
  ☆127Updated last week
• kmansouri / OPERA
  Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…
  ☆109Updated 3 months ago
• flatkinson / standardiser
  Molecular standardisation tool
  ☆77Updated 5 years ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆117Updated last month
• OpenSourceMolecularModeling / OpenSourceMolecularModeling.github.io
  Catalog of Open Source Molecular Modeling Projects
  ☆106Updated 8 months ago
• chembience / chembience
  A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
  ☆45Updated 4 months ago
• connorcoley / ochem_predict_nn
  ☆113Updated 7 years ago
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆154Updated last month
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆114Updated 4 years ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆187Updated 2 years ago
• reymond-group / mhfp
  Molecular MHFP fingerprints for cheminformatics applications
  ☆92Updated 2 years ago
• StructureGenerator / surge
  A Fast Chemical Graph Generator
  ☆86Updated 2 years ago
• Amber-MD / pytraj
  Python interface of cpptraj
  ☆184Updated 9 months ago
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆139Updated 11 months ago
• rdkit / UGM_2016
  Materials from the 2016 RDKit UGM
  ☆40Updated 8 years ago
• michellab / BioSimSpace
  Code and resources for the EPSRC BioSimSpace project.
  ☆78Updated last month