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The Top 23 Python Chemistry Cheminformatics Open Source Projects

Open source projects categorized as Python Chemistry Cheminformatics
Categories > Science > Cheminformatics
Categories > Science > Chemistry
Awesome Python Chemistry ⭐ 971
A curated list of Python packages related to chemistry
most recent commit 4 months ago
Thermo ⭐ 517
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
dependent packages 12total releases 59most recent commit 6 months agopypi thermo} Downloads
Asciimol ⭐ 341
Curses based ASCII molecule viewer for terminals.
total releases 13most recent commit a year ago
Pubchempy ⭐ 315
Python wrapper for the PubChem PUG REST API.
dependent packages 37total releases 5most recent commit 9 months agopypi PubChemPy} Downloads
Chembl_webresource_client ⭐ 303
Official Python client for accessing ChEMBL API
total releases 1most recent commit a year ago
Indigo ⭐ 263
Universal cheminformatics toolkit, utilities and database search tools
dependent packages 5total releases 57most recent commit 3 months agopypi epam.indigo} 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 5 months agopypi stk} Downloads
Smiles Transformer ⭐ 154
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
most recent commit 2 years ago
Reinvent4 ⭐ 150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
most recent commit 3 months ago
Ampl ⭐ 128
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
most recent commit a month ago
Ase_ani ⭐ 126
ANI-1 neural net potential with python interface (ASE)
most recent commit 4 years ago
Fpsim2 ⭐ 89
Simple package for fast molecular similarity searches
total releases 7most recent commit 6 months ago
Chemspipy ⭐ 85
Python wrapper for the ChemSpider API
dependent packages 1total releases 7most recent commit 6 years agopypi ChemSpiPy} Downloads
Ani1_dataset ⭐ 71
A data set of 20 million calculated off-equilibrium conformations for organic molecules
total releases 3most recent commit 2 years ago
Chemcoord ⭐ 58
A python module for manipulating cartesian and internal coordinates.
total releases 9most recent commit 8 months ago
Molvs ⭐ 55
Molecule Validation and Standardization
total releases 10most recent commit 4 years ago
Cirpy ⭐ 54
Python wrapper for the NCI Chemical Identifier Resolver (CIR)
dependent packages 3total releases 2most recent commit 7 years agopypi CIRpy} Downloads
Py4chemoinformatics ⭐ 53
Python for chemoinformatics
most recent commit 3 years ago
Psikit ⭐ 37
psi4+RDKit
total releases 6most recent commit 3 years ago
Molml ⭐ 36
A library to interface molecules and machine learning.
total releases 12most recent commit 5 years ago
Chembience ⭐ 33
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
most recent commit 2 years ago
Patentchem ⭐ 27
Downloads USPTO patents and finds molecules related to keyword queries
most recent commit 5 months ago
Molecular Vae ⭐ 19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
most recent commit 3 years ago
The 7 Most Depended On Python Chemistry Cheminformatics Open Source Projects
Pubchempy ⭐ 315
Python wrapper for the PubChem PUG REST API.
dependent packages 37total releases 5latest release April 11, 2017most recent commit 9 months agopypi PubChemPy} 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 6 months agopypi thermo} Downloads
Indigo ⭐ 263
Universal cheminformatics toolkit, utilities and database search tools
dependent packages 5total releases 57latest release December 11, 2023most recent commit 3 months agopypi epam.indigo} Downloads
Cirpy ⭐ 54
Python wrapper for the NCI Chemical Identifier Resolver (CIR)
dependent packages 3total releases 2latest release January 04, 2016most recent commit 7 years agopypi CIRpy} Downloads
Chemspipy ⭐ 85
Python wrapper for the ChemSpider API
dependent packages 1total releases 7latest release September 09, 2018most recent commit 6 years agopypi ChemSpiPy} Downloads
Moldoc ⭐ 11
Make better chemistry documentation.
dependent packages 1total releases 9latest release June 28, 2023most recent commit 10 months agopypi moldoc} Downloads
The 10 Latest Releases In Python Chemistry Cheminformatics Open Source Projects
Indigo ⭐ 263
Universal cheminformatics toolkit, utilities and database search tools
dependent packages 5total releases 57latest release December 11, 2023most recent commit 3 months agopypi epam.indigo} Downloads
Fpsim2 ⭐ 89
Simple package for fast molecular similarity searches
total releases 7latest release October 25, 2023most recent commit 6 months ago
Thermo ⭐ 517
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
dependent packages 12total releases 59latest release September 17, 2023most recent commit 6 months agopypi thermo} Downloads
Chemcoord ⭐ 58
A python module for manipulating cartesian and internal coordinates.
total releases 9latest release August 04, 2023most recent commit 8 months ago
Moldoc ⭐ 11
Make better chemistry documentation.
dependent packages 1total releases 9latest release June 28, 2023most recent commit 10 months agopypi moldoc} Downloads
Asciimol ⭐ 341
Curses based ASCII molecule viewer for terminals.
total releases 13latest release May 30, 2022most recent commit a year ago
Chembl_webresource_client ⭐ 303
Official Python client for accessing ChEMBL API
total releases 1latest release May 28, 2022most recent commit a year ago
Ani1_dataset ⭐ 71
A data set of 20 million calculated off-equilibrium conformations for organic molecules
total releases 3latest release May 03, 2022most recent commit 2 years 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
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