Data

Tools

Indexes

Applications

Experiments

Open Sustainable Technology

https://github.com/mojaie/moleculargraph.jl

Graph-based molecule modeling toolkit for cheminformatics
cheminformatics chemistry graph julia julia-language mcs molecular-modeling molecule toolkit
Added: over 1 year ago - Last Synced: 11 months ago - Created: October 01, 2018

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Julia
  • Commits: 428
  • Committers: 11
  • Issues: 80
  • Pull Requests: 25
  • Owner: mojaie
  • Stars: 187
  • Forks: 27
  • Packages: 3
https://github.com/jeffrichardchemistry/spectrafp

A package to perform fingerprints from spectroscopy datas.
cheminformatics chemistry chemistry-development-kit descriptor nmr-descriptor nmr-spectroscopy qsar qspr
Added: over 1 year ago - Last Synced: 11 months ago - Created: April 30, 2021

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Jupyter Notebook
  • Commits: 28
  • Committers: 2
  • Issues: 1
  • Pull Requests: 1
https://github.com/openbabel/openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
c-plus-plus chemical-data chemical-toolbox cheminformatics chemistry
Added: over 1 year ago - Last Synced: 11 months ago - Created: December 26, 2008

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: C++
  • Commits: 5311
  • Committers: 170
  • Issues: 171
  • Pull Requests: 56
  • Owner: openbabel
  • Stars: 1002
  • Forks: 405
  • Packages: 3
  • Downloads: 186
https://github.com/mcs07/chemspipy

Python wrapper for the ChemSpider API
cheminformatics chemistry chemspider python
Added: over 1 year ago - Last Synced: 11 months ago - Created: January 31, 2012

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? true
  • Main Language: Python
  • Commits: 185
  • Committers: 3
  • Issues: 21
  • Pull Requests: 8
  • Owner: mcs07
  • Stars: 109
  • Forks: 27
  • Packages: 2
  • Downloads: 552
https://github.com/mcs07/cirpy

Python wrapper for the NCI Chemical Identifier Resolver (CIR)
cheminformatics chemistry python
Added: over 1 year ago - Last Synced: 11 months ago - Created: March 20, 2012

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 39
  • Committers: 1
  • Issues: 9
  • Pull Requests: 3
  • Owner: mcs07
  • Stars: 111
  • Forks: 26
  • Packages: 2
  • Downloads: 781