fairchem
Chemistry toolkit
A collection of machine learning methods and tools for materials science and quantum chemistry.
FAIR Chemistry's library of machine learning methods for chemistry
929 stars
26 watching
263 forks
Language: Python
last commit: almost 2 years agoLinked from 1 awesome list
protontypes/open-sustainable-technologyRelated projects:
| Repository | Description | Stars |
|---|---|---|
 epam/indigo | A comprehensive toolkit for chemistry and molecule analysis, including search engines, visualization tools, and data manipulation utilities. | 318 |
 mariewelt/openchem | A deep learning toolkit for computational chemistry and drug design research | 684 |
 oddt/oddt | A comprehensive toolkit for cheminformatics and molecular modeling tasks | 424 |
 fairlearn/fairlearn | A tool to assess and mitigate unfairness in AI systems, helping developers ensure their models do not disproportionately harm certain groups of people. | 1,974 |
 koaning/scikit-fairness | A Python library providing tools and algorithms for fairness in machine learning model development | 29 |
 cdk/cdk | A Java library for cheminformatics and bioinformatics, providing data structures, algorithms, and tools for analyzing molecules and reactions. | 501 |
 ekwan/cctk | A Python-based toolkit for automating computational chemistry tasks and data analysis from quantum chemistry software output files | 13 |
 weisscharlesj/scicompforchemists | A comprehensive textbook and teaching resource on programming in Python with applications to chemistry | 236 |
 mishima-syk/py4chemoinformatics | A comprehensive guide to chemoinformatics using Python and RDKit | 223 |
 morganjwilliams/pyrolite | A Python package for working with geochemical data and creating visualizations. | 137 |
 geem-lab/overreact | An in-silico lab for automating quantum chemical microkinetic simulations of complex chemical reactions | 51 |
 bjodah/chempy | A comprehensive Python package for chemistry calculations and properties | 560 |
 jvalegre/robert | Automated machine learning protocols for cheminformatics using Python | 39 |
 psi4/psi4numpy | An interactive quantum chemistry framework combining Psi4 and Numpy for education and development | 351 |
 hachmannlab/chemml | A machine learning and informatics program suite for analyzing, mining, and modeling chemical and materials data. | 163 |