Alternatives and similar repositories for openchemlib:

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

• thsa / datawarrior
  Interactive data analysis and visualisation with chemical intelligence
  ☆104Updated this week
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆53Updated 3 weeks ago
• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆83Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆122Updated last month
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆80Updated this week
• cdk / depict
  SMILES Depiction Generator
  ☆55Updated last week
• asad / ReactionDecoder
  Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool
  ☆76Updated 3 years ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆181Updated last year
• duerrsimon / substrate-scope-plot
  ☆53Updated 4 years ago
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆109Updated 2 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆62Updated 2 months ago
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆87Updated last year
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆98Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆85Updated 3 months ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆166Updated 4 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• StructureGenerator / surge
  A Fast Chemical Graph Generator
  ☆78Updated last year
• ncats / molvec
  A feeble attempt at molecular recognition (in the literal sense)
  ☆59Updated last month
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆94Updated last week
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated last year
• michellab / a3fe
  Automated Adaptive Absolute alchemical Free Energy calculator
  ☆79Updated last week
• CBDD / rDock
  rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…
  ☆52Updated 2 weeks ago
• rinikerlab / lightweight-registration
  ☆66Updated this week
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆80Updated last month
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆73Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆129Updated last month
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆118Updated this week
• IUPAC-InChI / InChI
  Main InChI repository
  ☆75Updated this week
• MehmetAzizYirik / MAYGEN
  MAYGEN is an open source chemical structure generator based on the orderly graph generation method.
  ☆47Updated 2 months ago