GeezerVison is showing github.com โ charnley - Overview
Quantum chemistry, cheminformatics, and machine learning for work. Everything else for fun
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- I like Neovim and TMUX
- I like Python and Fortran
- I like Quantum Chemistry and Cheminformatics
- I like Machine Learning and Data Science
But mostly
- I love Makefiles and Dotfiles
Pinned
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My cross-platform environment setup. It is not overkill to have CI/CD test and Makefile for your configurations!
Shell
9
3
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Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
Python
582
120
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Quantum machine learning (QML) molecular representations and core functions
Python
28
5
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MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online
HTML
96
21
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Enable cheminformatics and quantum chemistry
Python
82
17
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A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
SCSS
257
47
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