Alternatives and similar repositories for openchemlib

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

• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆75Updated last year
• thsa / datawarrior
  Interactive data analysis and visualisation with chemical intelligence
  ☆125Updated this week
• dkoes / rdkit-scripts
  A collection of cheminformatics scripts that use rdkit
  ☆66Updated 3 years ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆84Updated last week
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆128Updated 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…
  ☆106Updated last month
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆88Updated last year
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆147Updated last week
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆72Updated last month
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆111Updated last year
• dkoes / qsar-tools
  Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
  ☆61Updated 3 years ago
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆46Updated 6 years ago
• asad / ReactionDecoder
  Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool
  ☆78Updated 3 years ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆78Updated last month
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆90Updated 5 months ago
• duerrsimon / substrate-scope-plot
  ☆55Updated 3 months ago
• StructureGenerator / surge
  A Fast Chemical Graph Generator
  ☆83Updated 2 years ago
• EBjerrum / rdeditor
  Simple RDKit molecule editor GUI using PySide
  ☆158Updated 7 months ago
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆90Updated 2 years ago
• rinikerlab / lightweight-registration
  lwreg is a lightweight registration system for chemical registration and data storage.
  ☆76Updated last month
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆137Updated 10 months ago
• molinfo-vienna / CDPKit
  The Chemical Data Processing Toolkit
  ☆98Updated this week
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆174Updated 5 years ago
• BTheDragonMaster / pikachu
  Python-based Informatics Kit for Analysing Chemical Units
  ☆72Updated last year
• michellab / BioSimSpace
  Code and resources for the EPSRC BioSimSpace project.
  ☆79Updated 9 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆157Updated 2 weeks ago
• OpenSourceMolecularModeling / OpenSourceMolecularModeling.github.io
  Catalog of Open Source Molecular Modeling Projects
  ☆105Updated 6 months ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆64Updated 2 years ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated 2 years ago
• IUPAC-InChI / InChI
  Main InChI repository
  ☆95Updated this week