chemistry
There are 1977 repositories under chemistry topic.
chemprop/chemprop
Message Passing Neural Networks for Molecule Property Prediction
duerrsimon/bioicons
A library of free open source icons for science illustrations in biology and chemistry
lmmentel/awesome-python-chemistry
A curated list of Python packages related to chemistry
openbabel/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
mims-harvard/TDC
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science
psi4/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
AstraZeneca/chemicalx
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
hsiaoyi0504/awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
chainer/chainer-chemistry
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
whitead/dmol-book
Deep learning for molecules and materials book
bjodah/chempy
⚗ A package useful for chemistry written in Python
nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry
cdk/cdk
The Chemistry Development Kit
OpenChemistry/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
reymond-group/smilesDrawer
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
evrimagaci/periodum
Periodum: An Interactive, Open-Source Periodic Table!
ReactionMechanismGenerator/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
mcs07/PubChemPy
Python wrapper for the PubChem PUG REST API.
ITensor/ITensor
A C++ library for efficient tensor network calculations
chembl/chembl_webresource_client
Official Python client for accessing ChEMBL API
dewberryants/asciiMol
Curses based ASCII molecule viewer for terminals.
tilde-lab/awesome-materials-informatics
Curated list of known efforts in materials informatics = modern materials science
DSPsleeporg/smiles-transformer
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
lightdock/lightdock
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
epam/Indigo
Universal cheminformatics toolkit, utilities and database search tools
mcs07/ChemDataExtractor
Automatically extract chemical information from scientific documents
jparkhill/TensorMol
Tensorflow + Molecules = TensorMol
rxn4chemistry/rxnmapper
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
PytLab/VASPy
Manipulating VASP files with Python.
baotlake/periodic-table-pro
元素周期表Pro，高颜值化学必备小程序，提供全面的元素属性、图片和百科知识等
MolecularAI/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
partridgejiang/Kekule.js
A Javascript cheminformatics toolkit.
fogleman/ribbon
Ribbon diagrams of proteins in #golang.
gcorso/torsional-diffusion
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
lukasturcani/stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.