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avogadrolibs Public
Forked from OpenChemistry/avogadrolibsAvogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
C++ BSD 3-Clause "New" or "Revised" License UpdatedSep 18, 2022 -
espsim Public
Forked from hesther/espsimScoring of shape and ESP similarity with RDKit
Jupyter Notebook MIT License UpdatedSep 2, 2022 -
Distributed Evolutionary Algorithms in Python
Python GNU Lesser General Public License v3.0 UpdatedAug 20, 2022 -
Hands-On-Genetic-Algorithms-with-Python Public
Forked from PacktPublishing/Hands-On-Genetic-Algorithms-with-PythonHands-On Genetic Algorithms with Python, Published by Packt
Python MIT License UpdatedAug 15, 2022 -
rmsd Public
Forked from charnley/rmsdCalculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
Python BSD 2-Clause "Simplified" License UpdatedAug 3, 2022 -
salam Public
A Python tool for High-Throughput Virtual Screening of organic molecules driven by structural mutation and machine learning.
Python MIT License UpdatedJun 20, 2022 -
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xyz2graph Public
Forked from zotko/xyz2graphConvert an xyz file into a molecular graph and create a 3D visualisation of the graph.
Python MIT License UpdatedJun 12, 2022 -
gitextensions Public
Forked from gitextensions/gitextensionsGit Extensions is a standalone UI tool for managing git repositories. It also integrates with Windows Explorer and Microsoft Visual Studio (2015/2017/2019).
C# Other UpdatedJun 12, 2022 -
pybind11 Public
Forked from pybind/pybind11Seamless operability between C++11 and Python
C++ Other UpdatedJun 4, 2022 -
cmark-gfm Public
Forked from github/cmark-gfmGitHub's fork of cmark, a CommonMark parsing and rendering library and program in C
C Other UpdatedMay 31, 2022 -
packaging.python.org Public
Forked from pypa/packaging.python.orgPython Packaging User Guide
Python UpdatedMay 17, 2022 -
isoRMSD Public
Forked from 0ut0fcontrol/isoRMSDcalculating RMSD between 2 conformers with different atom names
Python MIT License UpdatedJan 13, 2021 -
python-machine-learning-book-3rd-edition Public
Forked from rasbt/python-machine-learning-book-3rd-editionThe "Python Machine Learning (3rd edition)" book code repository
Jupyter Notebook MIT License UpdatedNov 26, 2020 -
py-gfm Public
Forked from zopieux/py-gfmGithub-Flavored Markdown for Python-Markdown.
Python BSD 3-Clause "New" or "Revised" License UpdatedOct 25, 2020 -
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The Chemistry Development Kit
Java GNU Lesser General Public License v2.1 UpdatedMar 15, 2019 -
firefly-proxy Public
Forked from yinghuocho/firefly-proxyA proxy software to help circumventing the Great Firewall.
Go BSD 2-Clause "Simplified" License UpdatedNov 6, 2017 -
tensorflow Public
Forked from tensorflow/tensorflowComputation using data flow graphs for scalable machine learning
C++ Apache License 2.0 UpdatedNov 3, 2017 -
erkale Public
Forked from susilehtola/erkaleERKALE -- HF/DFT from Hel
C++ GNU General Public License v2.0 UpdatedMay 17, 2017 -
pysoc Public
Forked from gaox-qd/pysocPySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
UpdatedFeb 16, 2017 -
conda-rdkit Public
Forked from rdkit/conda-rdkitConda build recipe for the rdkit
C UpdatedDec 3, 2016 -
goagent-crack Public
Forked from tesky0125/goagent-crackUse goagent and gogotester to FQ.
Python UpdatedOct 29, 2016 -
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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
C++ Other UpdatedSep 12, 2016 -
orbkit Public
Forked from orbkit/orbkitA Toolbox for Post-Processing Quantum Chemical Wavefunction Data
Python UpdatedSep 7, 2016 -
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🏃 A .gitignore magician in your command line
Go MIT License UpdatedMay 18, 2016 -
graphviz Public
Forked from ellson/MOTHBALLED-graphvizGraph Visualization Tools
C Eclipse Public License 1.0 UpdatedApr 28, 2016 -
FoBiS Public
Forked from szaghi/FoBiSFoBiS.py, Fortran projects Building System for poor people
Python UpdatedMar 11, 2016
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