- 👋 Hi, I’m @ManzanillaB
- 👀 I’m Computational Chemistry
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morfeus
morfeus PublicForked from digital-chemistry-laboratory/morfeus
A Python package for calculating molecular features
Python
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aqme
aqme PublicForked from jvalegre/aqme
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer gene…
Python
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runMultiwfn.bash
runMultiwfn.bash PublicForked from polyluxus/runMultiwfn.bash
A wrapper for Multiwfn (Linux) written in bash.
Shell
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