Topic: chemistry Goto Github

👇 Here are 1886 public repositories matching this topic...

astrazeneca / chemicalx
chemistry,A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Organization: astrazeneca
Home Page: https://chemicalx.readthedocs.io
deep-learning pytorch deep-chemistry graph-neural-network drug drug-pair polypharmacy drug-discovery pharma drug-interaction

autodesk / molecular-design-toolkit
chemistry,Notebook-integrated tools for molecular simulation and visualization
Organization: autodesk
Home Page: http://moldesign.bionano.autodesk.com
chemistry notebook python simulation molecular-dynamics quantum-chemistry docker jupyter

baotlake / periodic-table-pro
chemistry,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
User: baotlake
Home Page: https://pt.ziziyi.com
weapp app chemistry miniapp next pwa taro webapp website wechat

bjodah / chempy
chemistry,⚗ A package useful for chemistry written in Python
User: bjodah
chemistry physical-chemistry chemical-kinetics chemical-formulas chemical-reaction-model python speciation

calebbell / thermo
chemistry,Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
User: calebbell
thermodynamics chemistry cheminformatics chemical-engineering mechanical-engineering viscosity density heat-capacity thermal-conductivity surface-tension

cdk / cdk
chemistry,The Chemistry Development Kit
Organization: cdk
Home Page: https://cdk.github.io/
code4lib chemistry java cheminformatics bioinformatics blueobelisk

chainer / chainer-chemistry
chemistry,Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
Organization: chainer
deep-learning chemistry neural-network biology chainer python graph-convolutional-networks

chembl / chembl_webresource_client
chemistry,Official Python client for accessing ChEMBL API
Organization: chembl
Home Page: https://www.ebi.ac.uk/chembl/api/data/docs
python rest-client rest chemistry cheminformatics chemoinformatics chembl

chemlab / chemlab
chemistry,The chemistry library you were waiting for
Organization: chemlab
Home Page: chemlab.github.com/chemlab
chemistry python physics molecular-dynamics molecular-graphics

chemprop / chemprop
chemistry,Message Passing Neural Networks for Molecule Property Prediction
Organization: chemprop
Home Page: https://chemprop.csail.mit.edu
machine-learning chemistry neural-networks drug-discovery

dewberryants / asciimol
chemistry,Curses based ASCII molecule viewer for terminals.
User: dewberryants
chemistry cheminformatics molecules visualization ascii

dspsleeporg / smiles-transformer
chemistry,Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Organization: dspsleeporg
deep-learning cheminformatics python transformer chemistry pytorch

duerrsimon / bioicons
chemistry,A library of free open source icons for science illustrations in biology and chemistry
User: duerrsimon
Home Page: https://bioicons.com
biology chemistry graphics illustration science

ecsim / opem
chemistry,OPEM (Open Source PEM Fuel Cell Simulation Tool)
Organization: ecsim
Home Page: http://opem.ecsim.site
chemistry dynamic-analysis electrochemistry fuel-cell opem pem physics physics-simulation python script simulation simulator static-analysis static-analyzer

epam / indigo
chemistry,Universal cheminformatics toolkit, utilities and database search tools
Organization: epam
Home Page: http://lifescience.opensource.epam.com
indigo bingo cheminformatics chemistry python dotnet microsoft-sql-server postgresql webassembly java

evrimagaci / periodum
chemistry,Periodum: An Interactive, Open-Source Periodic Table!
Organization: evrimagaci
Home Page: https://periodum.com/
science chemistry evrimagaci periodic-table interactive vue vuejs

fogleman / ribbon
chemistry,Ribbon diagrams of proteins in #golang.
User: fogleman
protein-data-bank protein go 3d chemistry biochemistry

gcorso / torsional-diffusion
chemistry,Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
User: gcorso
Home Page: https://arxiv.org/abs/2206.01729
chemistry conformer-generator equivariance geometry machine-learning molecules torsion-angles neurips-2022

geopytool / geopytool
chemistry,An application based on Python and designed as a solution for geology related daily work.
Organization: geopytool
Home Page: http://geopytool.com/
geology python chemistry structual geochemistry sedim sedimentary cugb

hsiaoyi0504 / awesome-cheminformatics
chemistry,A curated list of Cheminformatics libraries and software.
User: hsiaoyi0504
awesome awesome-list cheminformatics bioinformatics chemistry

isayev / ase_ani
chemistry,ANI-1 neural net potential with python interface (ASE)
User: isayev
neural-network deep-learning chemistry cheminformatics schrodinger-equation force-field

itensor / itensor
chemistry,A C++ library for efficient tensor network calculations
Organization: itensor
Home Page: http://itensor.org
tensors physics chemistry tensor-decomposition

jparkhill / tensormol
chemistry,Tensorflow + Molecules = TensorMol
User: jparkhill
Home Page: http://blogs.nd.edu/parkhillgroup
tensorflow molecules neural-network chemistry molecular-dynamics molecular-simulation simulation force-field monte-carlo meta-dynamics

kjappelbaum / awesome-chemistry-datasets
chemistry,overview of datasets for ML in chemistry
User: kjappelbaum
machine-learning ai awesome chemistry data molecules hacktoberfest

kjappelbaum / gptchem
chemistry,
User: kjappelbaum
Home Page: https://gptchem.readthedocs.io/en/latest/
ai chemistry gpt-3 lift material-science ml language-interfaced-fine-tuning hacktoberfest

lightdock / lightdock
chemistry,Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
Organization: lightdock
Home Page: https://lightdock.org/
protein protein-structure protein-protein-interaction protein-docking swarm-intelligence glowworm-swarm-optimization protein-dna-interactions peptides dna docking

lmmentel / awesome-python-chemistry
chemistry,A curated list of Python packages related to chemistry
User: lmmentel
chemistry quantum-chemistry python-chemistry molecular-dynamics simulation computational-chemistry atomistic-simulations

lmmentel / mendeleev
chemistry,A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
User: lmmentel
Home Page: https://mendeleev.readthedocs.io
periodic-table elements ions isotopes mendeleev chemistry electronegativity periodic-tables physical-properties electronegativity-scales

lukasturcani / stk
chemistry,A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
User: lukasturcani
chemistry cheminformatics reactions computational-science computational-chemistry materials-science materials-design materials-discoveries materials-screening molecular-structures

mcs07 / chemdataextractor
chemistry,Automatically extract chemical information from scientific documents
User: mcs07
Home Page: http://chemdataextractor.org
information-extraction python chemistry text-mining natural-language-processing nlp

mcs07 / pubchempy
chemistry,Python wrapper for the PubChem PUG REST API.
User: mcs07
Home Page: http://pubchempy.readthedocs.io
python cheminformatics pubchem chemistry

mims-harvard / tdc
chemistry,Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science
Organization: mims-harvard
Home Page: https://tdcommons.ai
machine-learning therapeutics drug-discovery datasets biology chemistry biomedicine bioinformatics cheminformatics deep-learning

mojaie / moleculargraph.jl
chemistry,Graph-based molecule modeling toolkit for cheminformatics
User: mojaie
cheminformatics molecular-modeling chemistry toolkit julia julia-language molecule mcs graph

molecularai / reinvent4
chemistry,AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Organization: molecularai
ai cheminformatics chemistry denovo-design generative-ai ml molecule-generation astrazeneca deep-learning neural-networks

nwchemgit / nwchem
chemistry,NWChem: Open Source High-Performance Computational Chemistry
User: nwchemgit
Home Page: http://nwchemgit.github.io
computational-chemistry parallel-computing electronic-structure-calculations molecular-simulation density-functional-theory nwchem chemistry hartree-fock quantum-chemistry

openbabel / openbabel
chemistry,Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Organization: openbabel
Home Page: http://openbabel.org/
chemistry chemical-data cheminformatics c-plus-plus chemical-toolbox

openchemistry / avogadroapp
chemistry,Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Organization: openchemistry
Home Page: https://two.avogadro.cc/
avogadro chemistry compchem cross-platform desktop hacktoberfest open-science openchemistry qt5 visualization

openchemistry / avogadrolibs
chemistry,Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Organization: openchemistry
Home Page: https://two.avogadro.cc/
avogadro chemistry compchem computational-chemistry cross-platform desktop hacktoberfest open-science open-source openchemistry opengl qt5 scientific-computing visualization

partridgejiang / kekule.js
chemistry,A Javascript cheminformatics toolkit.
User: partridgejiang
Home Page: http://partridgejiang.github.io/Kekule.js
cheminformatics molecule chemistry javascript

psi4 / psi4
chemistry,Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Organization: psi4
Home Page: http://psicode.org
quantum-chemistry c-plus-plus python computational-chemistry chemistry physics

pytlab / vaspy
chemistry,Manipulating VASP files with Python.
User: pytlab
Home Page: https://pypi.python.org/pypi/vaspy/
vasp data-processing data-visualization chemistry catalysis-informatics computational-chemistry

reactionmechanismgenerator / rmg-py
chemistry,Python version of the amazing Reaction Mechanism Generator (RMG).
Organization: reactionmechanismgenerator
Home Page: http://reactionmechanismgenerator.github.io/RMG-Py/
reactions python thermodynamics chemistry chemistry-discovery kinetics

reymond-group / smilesdrawer
chemistry,A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
Organization: reymond-group
Home Page: https://smilesdrawer.rocks
biology chemistry data-visualization javascript-library science

rxn4chemistry / rxnmapper
chemistry,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).
Organization: rxn4chemistry
Home Page: http://rxnmapper.ai
atom-mapping chemistry reactions rxn smiles transformer

sigma-py / orthopy
chemistry,:triangular_ruler: Orthogonal polynomials in all shapes and sizes.
Organization: sigma-py
python mathematics engineering physics chemistry quadrature polynomials zernike-polynomials legendre-polynomials chebyshev-polynomials

spirometaxas / periodic-table-cli
chemistry,An interactive Periodic Table of Elements app for the console!
User: spirometaxas
Home Page: https://spirometaxas.com/projects/periodic-table-cli/
cli javascript nodejs npx periodic-table-of-elements ascii-art chemistry command-line elements terminal

tilde-lab / awesome-materials-informatics
chemistry,Curated list of known efforts in materials informatics = modern materials science
Organization: tilde-lab
awesome-list awesome materials materials-science materials-informatics materials-platform materials-discoveries ab-initio crystallography crystal-structure

torchmd / mdgrad
chemistry,Pytorch differentiable molecular dynamics
Organization: torchmd
quantum-dynamics molecular-dynamics statistical-mechanics physics-simulation chemistry graph-neural-networks polymer force-field-optimization differentiable-simulations quantum-isomerization

weisscharlesj / scicompforchemists
chemistry,Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.
User: weisscharlesj
chemists nmrglue scipy numpy python jupyterlab jupyter-notebooks chemistry computing scientific-computing

whitead / dmol-book
chemistry,Deep learning for molecules and materials book
User: whitead
Home Page: https://dmol.pub
deep-learning chemistry materials-informatics