157 Open Source Chemistry Software Projects
Free and open source chemistry code projects including engines, APIs, generators, and tools.
Openbabel 444 ⭐
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Thermo 248 ⭐
Thermodynamics, phase equilibria, transport properties and chemical database component of Chemical Engineering Design Library (ChEDL)
Avogadrolibs 146 ⭐
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Geopytool 114 ⭐
An application based on Python and designed as a solution for geology related daily work.
Chemgan Challenge 95 ⭐
Code for the paper: Benhenda, M. 2017. ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.
Lukasturcani Stk 82 ⭐
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Copasi 61 ⭐
COPASI is a software application for simulation and analysis of biochemical networks and their dynamics.
Smiles Transformer 59 ⭐
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Ani1_dataset 49 ⭐
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Mendeleev 45 ⭐
A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
Aither 38 ⭐
Repository for an in-progress 3D, block structured, explicit/implicit, Navier-Stokes solver.
Scaffoldgraph 49 ⭐
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
Elemnet 34 ⭐
Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
Gaussium 30 ⭐
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
Chembience 28 ⭐
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Mcmurchie Davidson 31 ⭐
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
Qmflows 29 ⭐
This library tackles the construction and efficient execution of computational chemistry workflows
Chopralab Lemon 32 ⭐
A framework for rapidly mining structural information from the Protein Data Bank
Frogcraft Rebirth 26 ⭐
A standalone rewrite of FrogCraft, an IC2 Addon with theme of chemical industry, starting from scratch.
Moldqn Pytorch 25 ⭐
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Lightdock 26 ⭐
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
Firstyear 21 ⭐
This repository contains the work I've done in my first year along with some study materials which I had collected.
Sharc 22 ⭐
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
Ptable_trends 21 ⭐
Python script to plot periodic trends as a heat map over the periodic table of elements