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The Top 10 Cheminformatics Computational Chemistry Open Source Projects

Open source projects categorized as Cheminformatics Computational Chemistry
Categories > Science > Cheminformatics
Categories > Computational Chemistry
Awesome Python Chemistry ⭐ 971
A curated list of Python packages related to chemistry
most recent commit 4 months ago
Gnina ⭐ 495
A deep learning framework for molecular docking
most recent commit 4 months ago
Stk ⭐ 214
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
dependent packages 4total releases 115most recent commit 4 months agopypi stk} Downloads
Chemfiles ⭐ 150
Library for reading and writing chemistry files
dependent packages 2total releases 15most recent commit 5 months ago
Scaffoldgraph ⭐ 148
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
total releases 8most recent commit 2 years ago
Lemon ⭐ 22
A framework for rapidly mining structural information from the Protein Data Bank
total releases 5most recent commit 4 years ago
Pyada ⭐ 20
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
most recent commit 3 months ago
Icsg3d ⭐ 20
3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
most recent commit a year ago
Reac Space Exp ⭐ 7
A python implementation of open-source packages to explore the chemical reaction space associated with elementary prebiotic chemistry.
most recent commit a year ago
Molz ⭐ 6
Statistical analysis tool to help identify molecular substructures that promote target properties.
total releases 2most recent commit 3 years ago
The 2 Most Depended On Cheminformatics Computational Chemistry Open Source Projects
Chemfiles ⭐ 150
Library for reading and writing chemistry files
dependent packages 2total releases 15latest release August 28, 2022most recent commit 5 months ago
The 5 Latest Releases In Cheminformatics Computational Chemistry Open Source Projects
Chemfiles ⭐ 150
Library for reading and writing chemistry files
dependent packages 2total releases 15latest release August 28, 2022most recent commit 5 months ago
Molz ⭐ 6
Statistical analysis tool to help identify molecular substructures that promote target properties.
total releases 2latest release December 14, 2020most recent commit 3 years ago
Lemon ⭐ 22
A framework for rapidly mining structural information from the Protein Data Bank
total releases 5latest release June 02, 2020most recent commit 4 years ago
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