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What I cannot create, I do not understand!
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University of Maryland
- Baltimore, MD, USA
- https://anmolecule.weebly.com/
- @anmol_aaryan
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Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
A collection of QM data for training potential functions
A distributed compute and database platform for quantum chemistry.
Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
PyProt makes working with protein files very convenient. It supports popular protein structure file formats such as PDB and MOL2.