Topic: chemistry Goto Github
Some thing interesting about chemistry
Some thing interesting about chemistry
chemistry,A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Organization: astrazeneca
Home Page: https://chemicalx.readthedocs.io
chemistry,Notebook-integrated tools for molecular simulation and visualization
Organization: autodesk
Home Page: http://moldesign.bionano.autodesk.com
chemistry,⚗ A package useful for chemistry written in Python
User: bjodah
chemistry,Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
User: calebbell
chemistry,The Chemistry Development Kit
Organization: cdk
Home Page: https://cdk.github.io/
chemistry,Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
Organization: chainer
chemistry,Official Python client for accessing ChEMBL API
Organization: chembl
Home Page: https://www.ebi.ac.uk/chembl/api/data/docs
chemistry,The chemistry library you were waiting for
Organization: chemlab
Home Page: chemlab.github.com/chemlab
chemistry,Message Passing Neural Networks for Molecule Property Prediction
Organization: chemprop
Home Page: https://chemprop.csail.mit.edu
chemistry,Curses based ASCII molecule viewer for terminals.
User: dewberryants
chemistry,Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Organization: dspsleeporg
chemistry,A library of free open source icons for science illustrations in biology and chemistry
User: duerrsimon
Home Page: https://bioicons.com
chemistry,OPEM (Open Source PEM Fuel Cell Simulation Tool)
Organization: ecsim
Home Page: http://opem.ecsim.site
chemistry,Universal cheminformatics toolkit, utilities and database search tools
Organization: epam
Home Page: http://lifescience.opensource.epam.com
chemistry,Periodum: An Interactive, Open-Source Periodic Table!
Organization: evrimagaci
Home Page: https://periodum.com/
chemistry,Ribbon diagrams of proteins in #golang.
User: fogleman
chemistry,Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
User: gcorso
Home Page: https://arxiv.org/abs/2206.01729
chemistry,An application based on Python and designed as a solution for geology related daily work.
Organization: geopytool
Home Page: http://geopytool.com/
chemistry,A curated list of Cheminformatics libraries and software.
User: hsiaoyi0504
chemistry,ANI-1 neural net potential with python interface (ASE)
User: isayev
chemistry,A C++ library for efficient tensor network calculations
Organization: itensor
Home Page: http://itensor.org
chemistry,Tensorflow + Molecules = TensorMol
User: jparkhill
Home Page: http://blogs.nd.edu/parkhillgroup
chemistry,overview of datasets for ML in chemistry
User: kjappelbaum
chemistry,
User: kjappelbaum
Home Page: https://gptchem.readthedocs.io/en/latest/
chemistry,Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
Organization: lightdock
Home Page: https://lightdock.org/
chemistry,A curated list of Python packages related to chemistry
User: lmmentel
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
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,Automatically extract chemical information from scientific documents
User: mcs07
Home Page: http://chemdataextractor.org
chemistry,Python wrapper for the PubChem PUG REST API.
User: mcs07
Home Page: http://pubchempy.readthedocs.io
chemistry,Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science
Organization: mims-harvard
Home Page: https://tdcommons.ai
chemistry,Graph-based molecule modeling toolkit for cheminformatics
User: mojaie
chemistry,AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Organization: molecularai
chemistry,NWChem: Open Source High-Performance Computational Chemistry
User: nwchemgit
Home Page: http://nwchemgit.github.io
chemistry,Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Organization: openbabel
Home Page: http://openbabel.org/
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/
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/
chemistry,A Javascript cheminformatics toolkit.
User: partridgejiang
Home Page: http://partridgejiang.github.io/Kekule.js
chemistry,Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Organization: psi4
Home Page: http://psicode.org
chemistry,Manipulating VASP files with Python.
User: pytlab
Home Page: https://pypi.python.org/pypi/vaspy/
chemistry,Python version of the amazing Reaction Mechanism Generator (RMG).
Organization: reactionmechanismgenerator
Home Page: http://reactionmechanismgenerator.github.io/RMG-Py/
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
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
chemistry,:triangular_ruler: Orthogonal polynomials in all shapes and sizes.
Organization: sigma-py
chemistry,An interactive Periodic Table of Elements app for the console!
User: spirometaxas
Home Page: https://spirometaxas.com/projects/periodic-table-cli/
chemistry,Curated list of known efforts in materials informatics = modern materials science
Organization: tilde-lab
chemistry,Pytorch differentiable molecular dynamics
Organization: torchmd
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
chemistry,Deep learning for molecules and materials book
User: whitead
Home Page: https://dmol.pub
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