Rocco Meli

icon indicating a website link rmeli.github.io

icon company @eth-cscs icon location Zurich, Switzerland icon location Research Software Engineer @eth-cscs | Core Developer @MDAnalysis | Editor @openjournals

Results 4 repositories owned by Rocco Meli

gnina-torch

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🔥 PyTorch implementation of GNINA scoring function for molecular docking

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Hartree-Fock

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Solution of Hartree-Fock equations within Pople's STO-3G basis set

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irc

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Transfrormation between Cartesian coordinates and redundant internal coordinates

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spyrmsd

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📐 Symmetry-corrected RMSD in Python

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