Data

Tools

Indexes

Applications

Experiments

Open Sustainable Technology

https://github.com/octadist/octadist

A tool for calculating distortion parameters in coordination complexes.
chemistry computational-chemistry coordination-chemistry crystallography distortion hacktoberfest hacktoberfest2022 inorganic-chemistry octahedral-distortion octahedral-distortion-analysis octahedral-distortion-parameters octahedron python python3 spin-crossover tkinter-gui
Added: about 1 year ago - Last Synced: 11 months ago - Created: January 01, 2019

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 865
  • Committers: 2
  • Issues: 12
  • Pull Requests: 27
  • Owner: OctaDist
  • Stars: 15
  • Forks: 3
  • Packages: 1
  • Downloads: 60
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/domdfcoding/chemistry_tools

Python tools for analysis of chemical compounds.
chemistry python python3 utility
Added: over 1 year ago - Last Synced: 11 months ago - Created: June 12, 2019

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 295
  • Committers: 4
  • Issues: 0
  • Pull Requests: 56
  • Owner: domdfcoding
  • Stars: 0
  • Forks: 1
  • Packages: 1
  • Downloads: 2,926
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/andrejewski/periodic-table

Periodic elements data
chemistry element javascript periodic-elements science
Added: over 1 year ago - Last Synced: 11 months ago - Created: March 15, 2015

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: JavaScript
  • Commits: 29
  • Committers: 9
  • Issues: 13
  • Pull Requests: 15
  • Owner: andrejewski
  • Stars: 146
  • Forks: 97
  • Packages: 2
  • Downloads: 162
https://github.com/materialsproject/reaction-network

Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (Lawrence Berkeley National Lab).
chemistry materials-science python reaction-network reactions simulation
Added: over 1 year ago - Last Synced: 11 months ago - Created: July 12, 2019

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 927
  • Committers: 10
  • Issues: 10
  • Pull Requests: 92
https://github.com/mtod92/equpy

Package to solve multiple chemical equilibria problems.
binding-affinity chemistry chemistry-education chemistry-solver thermodynamic-calculations thermodynamics
Added: over 1 year ago - Last Synced: 11 months ago - Created: December 10, 2023

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Jupyter Notebook
  • Commits: 148
  • Committers: 3
  • Issues: 0
  • Pull Requests: 2
  • Owner: mtod92
  • Stars: 0
  • Forks: 0
  • Packages: 0
https://github.com/spectrochempy/spectrochempy

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
chemistry data-analysis datasets ftir ftir-data-analysis infrared nmr nmr-data nmr-spectroscopy processing python raman raman-spectra raman-spectroscopy spectroscopy uv-vis
Added: over 1 year ago - Last Synced: 11 months ago - Created: May 13, 2020

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 1945
  • Committers: 9
  • Issues: 65
  • Pull Requests: 153
  • Owner: spectrochempy
  • Stars: 106
  • Forks: 22
  • Packages: 1
  • Downloads: 835
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/lmmentel/mendeleev

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
chemistry electronegativity electronegativity-scales elements ions isotope-properties isotopes mendeleev periodic-table periodic-tables physical-properties
Added: over 1 year ago - Last Synced: 11 months ago - Created: August 25, 2019

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 716
  • Committers: 10
  • Issues: 60
  • Pull Requests: 91
  • Owner: lmmentel
  • Stars: 197
  • Forks: 39
  • Packages: 2
  • Downloads: 88,861
https://github.com/seatonullberg/velvet

[WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility
atomistic-simulation-engine chemistry computational-chemistry materials-science molecular-dynamics physics simulation
Added: over 1 year ago - Last Synced: 11 months ago - Created: July 18, 2020

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Rust
  • Commits: 244
  • Committers: 1
  • Issues: 6
  • Pull Requests: 9
  • Owner: seatonullberg
  • Stars: 10
  • Forks: 2
  • Packages: 5
  • Downloads: 12,714
https://github.com/daniils/musketeer

A software tool for fitting data from titration experiments.
chemistry supramolecular
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: Python
  • Commits: 239
  • Committers: 2
  • Issues: 0
  • Pull Requests: 3
  • Owner: daniilS
  • Stars: 2
  • Forks: 1
  • Packages: 1
  • Downloads: 410
https://github.com/pymassspec/pymassspec-plot

Plotting extension for PyMassSpec.
chemistry chromatography mass-spectrometry python visualization
Added: over 1 year ago - Last Synced: 11 months ago - Created: April 23, 2021

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 64
  • Committers: 2
  • Issues: 0
  • Pull Requests: 28
  • Owner: PyMassSpec
  • Stars: 0
  • Forks: 1
  • Packages: 1
  • Downloads: 19
https://github.com/jacksonburns/py2sambvca

Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
chemistry fortran python-script
Added: over 1 year ago - Last Synced: 11 months ago - Created: August 22, 2020

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 134
  • Committers: 7
  • Issues: 19
  • Pull Requests: 16
  • Owner: JacksonBurns
  • Stars: 16
  • Forks: 1
  • Packages: 1
  • Downloads: 80
https://github.com/aspuru-guzik-group/olympus

Olympus: a benchmarking framework for noisy optimization and experiment planning
chemistry experimental-design machine-learning materials-science optimization
Added: over 1 year ago - Last Synced: 11 months ago - Created: October 09, 2020

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Jupyter Notebook
  • Commits: 148
  • Committers: 10
  • Issues: 28
  • Pull Requests: 7
https://github.com/tmkontra/stoichkit

a toolkit for stoichiometry
chemistry rust science
Added: over 1 year ago - Last Synced: 11 months ago - Created: July 18, 2020

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Rust
  • Commits: 69
  • Committers: 2
  • Issues: 5
  • Pull Requests: 8
  • Owner: tmkontra
  • Stars: 8
  • Forks: 1
  • Packages: 0
https://github.com/eftalgezer/siestastepper

SIESTAstepper runs SIESTA step by step, designed for constrained calculations.
chemistry dft molecular-calculations physics python siesta
Added: over 1 year ago - Last Synced: 11 months ago - Created: September 05, 2022

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 629
  • Committers: 3
  • Issues: 1
  • Pull Requests: 8
  • Owner: eftalgezer
  • Stars: 0
  • Forks: 0
  • Packages: 1
  • Downloads: 89
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/PyMassSpec/mh_utils

Utilities for handing ancillary files produced by MassHunter.
chemistry chromatography mass-spectrometry python
Added: over 1 year ago - Last Synced: 11 months ago - Created: August 13, 2020

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 161
  • Committers: 3
  • Issues: 0
  • Pull Requests: 47
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
https://github.com/ohno/antique.jl

Self-contained, Well-Tested, Well-Documented Analytical Solutions of Quantum Mechanical Equations
chemistry julia physics quantum-mechanics
Added: over 1 year ago - Last Synced: 11 months ago - Created: July 13, 2023

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Julia
  • Commits: 127
  • Committers: 5
  • Issues: 12
  • Pull Requests: 1
  • Owner: ohno
  • Stars: 18
  • Forks: 3
  • Packages: 1
https://github.com/sciencealone/pkspec_streamlit

App for pK spectroscopy.
chemistry spectroscopy titration wine wine-quality
Added: over 1 year ago - Last Synced: 11 months ago - Created: September 03, 2022

  • Relevant topics? true
  • External users? true
  • Open source license? true
  • Active? true
  • Fork? false
  • Main Language: Python
  • Commits: 41
  • Committers: 1
  • Issues: 0
  • Pull Requests: 1