cheminfo / wikipedia

Related projects ⓘ

Alternatives and complementary repositories for wikipedia

• IUPAC / IUPAC_SMILES_plus
  IUPAC SMILES+ Specification
  ☆35Updated 11 months ago
• choderalab / openmoltools
  An open set of tools for automating tasks relating to small molecules
  ☆63Updated 3 years ago
• Actelion / openchemlib
  Open source Java-based chemistry library
  ☆88Updated this week
• Mishima-syk / psikit
  psi4+RDKit
  ☆97Updated last year
• IUPAC-InChI / InChI
  Main InChI repository
  ☆68Updated last week
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆45Updated 6 years ago
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆23Updated last month
• cdk / depict
  SMILES Depiction Generator
  ☆55Updated last week
• chembl / chembl_beaker
  RDKit wrapper
  ☆49Updated 7 months ago
• aclarkxyz / web_molkit
  Web Molecular Toolkit: cheminformatics functionality in TypeScript
  ☆31Updated this week
• nglviewer / mdsrv
  MD trajectory server
  ☆35Updated last year
• samplchallenges / SAMPL6
  Challenge inputs, details, and results for the SAMPL6 series of challenges
  ☆53Updated 2 years ago
• rsc-ontologies / rxno
  Name Reaction Ontology
  ☆39Updated last year
• bryanherger / xdrawchem
  XDrawChem is a two-dimensional molecule drawing program.
  ☆37Updated 3 years ago
• StructureGenerator / surge
  A Fast Chemical Graph Generator
  ☆74Updated last year
• nextmovesoftware / molhash
  Create molecular hashes
  ☆27Updated 5 years ago
• MolQL / molql
  Molecular Query Language
  ☆30Updated 4 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆63Updated last month
• NPellet / visualizer
  ☆43Updated 6 months ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆32Updated last year
• cheminfo / nmrium
  React component to display and process nuclear magnetic resonance (NMR) spectra.
  ☆55Updated this week
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆36Updated 7 months ago
• dseeliger / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆57Updated 3 years ago
• MechWolf / MechWolf
  ⚙️🐺 Robotic chemistry made easy
  ☆29Updated last year
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆27Updated 4 years ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆78Updated last month
• shirtsgroup / checkensemble
  This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …
  ☆14Updated 6 years ago
• mcs07 / ChemSpiPy
  Python wrapper for the ChemSpider API
  ☆112Updated 6 years ago
• cheminfo / openchemlib-js
  JavaScript port of OpenChemLib
  ☆76Updated 2 weeks ago