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The Top 23 Molecule Chemistry Open Source Projects

Open source projects categorized as Molecule Chemistry
Categories > Science > Chemistry
Categories > Science > Molecule
Chemprop ⭐ 1,405
Message Passing Neural Networks for Molecule Property Prediction
total releases 13most recent commit 3 months ago
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32most recent commit 4 months agopypi PyTDC} Downloads
Thermo ⭐ 517
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
dependent packages 12total releases 59most recent commit 5 months agopypi thermo} Downloads
Awesome Cheminformatics ⭐ 473
A curated list of Cheminformatics libraries and software.
most recent commit a year ago
Cdk ⭐ 453
The Chemistry Development Kit
dependent packages 69total releases 17most recent commit 3 months ago
Smilesdrawer ⭐ 371
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
dependent packages 4total releases 27most recent commit 4 months agonpm smiles-drawer} Downloads
Asciimol ⭐ 341
Curses based ASCII molecule viewer for terminals.
total releases 13most recent commit a year ago
Chembl_webresource_client ⭐ 303
Official Python client for accessing ChEMBL API
total releases 1most recent commit a year ago
Guacamol ⭐ 265
Benchmarks for generative chemistry
dependent packages 1total releases 7most recent commit 2 years agopypi guacamol} Downloads
Kekule.js ⭐ 240
A Javascript cheminformatics toolkit.
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
Moleculartransformer ⭐ 190
most recent commit 2 years ago
Tensormol ⭐ 190
Tensorflow + Molecules = TensorMol
total releases 1most recent commit 6 years ago
Torsional Diffusion ⭐ 183
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
most recent commit 6 months ago
Moleculargraph.jl ⭐ 177
Graph-based molecule modeling toolkit for cheminformatics
most recent commit 3 months ago
Packmol ⭐ 174
Packmol - Initial configurations for molecular dynamics simulations
most recent commit 5 months ago
Awesome Chemistry Datasets ⭐ 150
overview of datasets for ML in chemistry
most 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
Qcelemental ⭐ 126
Periodic table, physical constants, and molecule parsing for quantum chemistry.
dependent packages 20total releases 45most recent commit 5 months agopypi qcelemental} Downloads
Panel Chemistry ⭐ 102
🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.
dependent packages 2total releases 13most recent commit a year agopypi panel-chemistry} Downloads
Atomium ⭐ 92
Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)
total releases 4most recent commit a year ago
Organic ⭐ 89
Code repo for optimizing distributions of molecules.
most recent commit 5 years ago
Molscribe ⭐ 83
Robust Molecular Structure Recognition with Image-to-Graph Generation
total releases 3most recent commit 7 months ago
The 10 Most Depended On Molecule Chemistry Open Source Projects
Cdk ⭐ 453
The Chemistry Development Kit
dependent packages 69total releases 17latest release August 21, 2023most recent commit 3 months ago
Qcelemental ⭐ 126
Periodic table, physical constants, and molecule parsing for quantum chemistry.
dependent packages 20total releases 45latest release October 26, 2023most recent commit 5 months agopypi qcelemental} Downloads
Thermo ⭐ 517
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
dependent packages 12total releases 59latest release September 17, 2023most recent commit 5 months agopypi thermo} Downloads
Chemical Libraries ⭐ 6
Common Chemical Libraries
dependent packages 8total releases 22latest release December 25, 2019most recent commit 4 years agonpm @chemistry/elements} Downloads
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32latest release January 27, 2023most recent commit 4 months agopypi PyTDC} Downloads
Smilesdrawer ⭐ 371
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
dependent packages 4total releases 27latest release January 21, 2023most recent commit 4 months agonpm smiles-drawer} Downloads
Mol Draw ⭐ 8
A lightweight, 3D molecular viewer for JavaScript and PureScript applications.
dependent packages 2total releases 16latest release August 25, 2020most recent commit 3 years agonpm mol-draw} Downloads
Symgroup ⭐ 7
Continuous symmetry measures of molecular structures
dependent packages 1total releases 22latest release November 08, 2022most recent commit a year agopypi symgroupy} Downloads
The 10 Latest Releases In Molecule Chemistry Open Source Projects
Openchemlib ⭐ 66
Open source Java-based chemistry library
total releases 226latest release November 18, 2023most recent commit 3 months ago
Qcelemental ⭐ 126
Periodic table, physical constants, and molecule parsing for quantum chemistry.
dependent packages 20total releases 45latest release October 26, 2023most recent commit 5 months agopypi qcelemental} Downloads
Guacamol ⭐ 265
Benchmarks for generative chemistry
dependent packages 1total releases 7latest release September 19, 2023most recent commit 2 years agopypi guacamol} Downloads
Thermo ⭐ 517
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
dependent packages 12total releases 59latest release September 17, 2023most recent commit 5 months agopypi thermo} Downloads
Cdk ⭐ 453
The Chemistry Development Kit
dependent packages 69total releases 17latest release August 21, 2023most recent commit 3 months ago
Geom3d ⭐ 75
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
total releases 1latest release August 09, 2023most recent commit 4 months ago
Chemcoord ⭐ 58
A python module for manipulating cartesian and internal coordinates.
total releases 9latest release August 04, 2023most recent commit 8 months ago
Chemprop ⭐ 1,405
Message Passing Neural Networks for Molecule Property Prediction
total releases 13latest release August 01, 2023most recent commit 3 months ago
Kinbot ⭐ 37
Automated reaction pathway search for gas-phase molecules
total releases 4latest release July 25, 2023most recent commit 3 months ago
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