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GeezerVison is showing github.com — RMeli - Overview
@RMeli RMeli Follow
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@RMeli
RMeli
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Rocco Meli RMeli

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Research Software Engineer @eth-cscs | Core Developer @MDAnalysis | Editor @openjournals
213 followers · 358 following
  • @eth-cscs
  • Lugano, Switzerland
  • 13:33 (UTC +01:00)
  • rmeli.github.io
  • https://orcid.org/0000-0002-2845-3410

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@cp2k @eth-cscs @MDAnalysis @conda-forge @gnina @bigginlab @mmdg-oxford @spack @metatensor
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RMeli/README.md

Google Scholar

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  1. spyrmsd spyrmsd Public

    📐 Symmetry-corrected RMSD in Python

    Python 126 12

  2. eth-cscs/DLA-Future eth-cscs/DLA-Future Public

    DLA-Future

    C++ 86 17

  3. gnina-torch gnina-torch Public

    🔥 PyTorch implementation of GNINA scoring function for molecular docking

    Python 81 10

  4. MDAnalysis/mdanalysis MDAnalysis/mdanalysis Public

    MDAnalysis is a Python library to analyze molecular dynamics simulations.

    Python 1.7k 883

  5. gnina/gnina gnina/gnina Public

    A deep learning framework for molecular docking

    C++ 1k 216

  6. cp2k/cp2k cp2k/cp2k Public

    Quantum chemistry and solid state physics software package

    Fortran 1.2k 521

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