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The Top 8 Cheminformatics Quantum Chemistry Open Source Projects

Open source projects categorized as Cheminformatics Quantum Chemistry
Categories > Science > Cheminformatics
Categories > Science > Quantum Chemistry
Awesome Python Chemistry ⭐ 971
A curated list of Python packages related to chemistry
most recent commit 4 months ago
Aqme ⭐ 73
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
total releases 21most recent commit 6 months ago
Awesome Structural Bioinformatics ⭐ 54
Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.
most recent commit a year ago
Psikit ⭐ 37
psi4+RDKit
total releases 6most recent commit 4 years ago
Cmiles ⭐ 17
Generate canonical molecule identifiers for quantum chemistry database
total releases 2most recent commit 3 years ago
Aqml ⭐ 14
Amons-based quantum machine learning for quantum chemistry
most recent commit 2 years ago
Hotpot ⭐ 11
A python package designed to communicate among various chemical and materials calculational tools
total releases 18most recent commit 7 months ago
Pysirc ⭐ 5
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
most recent commit 3 years ago
The 4 Latest Releases In Cheminformatics Quantum Chemistry Open Source Projects
Hotpot ⭐ 11
A python package designed to communicate among various chemical and materials calculational tools
total releases 18latest release October 04, 2023most recent commit 7 months ago
Cmiles ⭐ 17
Generate canonical molecule identifiers for quantum chemistry database
total releases 2latest release November 24, 2020most recent commit 3 years ago
Psikit ⭐ 37
psi4+RDKit
total releases 6latest release November 07, 2020most recent commit 4 years ago
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