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Lists (9)
📊 analysis
7 repositories
⭐ cheminformatics
42 repositories
🔮 Future ideas
34 repositories
🌵 Just for fun
Interesting code. It may not necessary, but truely offer a lot fun.2 repositories
💡 molecular symmetry
methods to define the symmtry of a molecule6 repositories
📦 QM_tools
quantum chemistry tools24 repositories
👋 retrosynthesis
7 repositories
🍨 thermochem
solvation property, solubility6 repositories
Starred repositories
5
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written in Fortran
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Semiempirical Extended Tight-Binding Program Package
Packmol - Initial configurations for molecular dynamics simulations
CREST - A program for the automated exploration of low-energy molecular chemical space.
Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).
Program to compute chirality indices and assess molecular symmetry