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The Top 23 Python Molecule Chemistry Open Source Projects

Open source projects categorized as Python 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
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
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
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
Tensormol ⭐ 190
Tensorflow + Molecules = TensorMol
total releases 1most recent commit 6 years ago
Moleculartransformer ⭐ 190
most recent commit 2 years ago
Torsional Diffusion ⭐ 183
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
most recent commit 6 months 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
Molscribe ⭐ 83
Robust Molecular Structure Recognition with Image-to-Graph Generation
total releases 3most recent commit 7 months ago
Geom3d ⭐ 75
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
total releases 1most recent commit 4 months ago
Ani1_dataset ⭐ 71
A data set of 20 million calculated off-equilibrium conformations for organic molecules
total releases 3most recent commit 2 years ago
Molcalc ⭐ 63
MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online
most recent commit 2 years ago
Chemcoord ⭐ 58
A python module for manipulating cartesian and internal coordinates.
total releases 9most recent commit 8 months ago
Xyz2graph ⭐ 58
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
most recent commit 10 months ago
Molvs ⭐ 55
Molecule Validation and Standardization
total releases 10most recent commit 4 years ago
Mcmurchie Davidson ⭐ 54
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
most recent commit a year ago
Sharc ⭐ 50
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
most recent commit 3 months ago
Graph Nvp ⭐ 44
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
most recent commit 5 years ago
Moldqn Pytorch ⭐ 40
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
most recent commit 3 years ago
The 7 Most Depended On Python Molecule Chemistry Open Source Projects
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
Guacamol ⭐ 265
Benchmarks for generative chemistry
dependent packages 1total releases 7latest release September 19, 2023most recent commit 2 years agopypi guacamol} Downloads
Moldoc ⭐ 11
Make better chemistry documentation.
dependent packages 1total releases 9latest release June 28, 2023most recent commit 10 months agopypi moldoc} Downloads
Vabene ⭐ 9
A Python library for automatically making valid molecular graphs.
dependent packages 1total releases 5latest release April 17, 2020most recent commit 4 years agopypi vabene} Downloads
The 10 Latest Releases In Python Molecule Chemistry Open Source Projects
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
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
Moldoc ⭐ 11
Make better chemistry documentation.
dependent packages 1total releases 9latest release June 28, 2023most recent commit 10 months agopypi moldoc} Downloads
Molscribe ⭐ 83
Robust Molecular Structure Recognition with Image-to-Graph Generation
total releases 3latest release April 06, 2023most recent commit 7 months ago
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