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Eliane Briand's Projects

ensmallen icon ensmallen

A header-only C++ library for numerical optimization --

fesutils icon fesutils

Free Energy Surface utilities: fast post-processing of Plumed MetaD output

gmxplumed icon gmxplumed

Dockerfile for Gromacs wih GPU support and PLUMED plugin.

mdanalysis icon mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

pdbpc icon pdbpc

PDB Parsing & Conformity in C++ : easy to use PDB file parser, with file formatting errors reporter/corrector

rdkit icon rdkit

The official sources for the RDKit library

smoldock icon smoldock

A protein-ligand docking software ! Modern C++, extensibility, and more ! [Note: not maintained anymore, dubiously functional, caveat emptor]

svina icon svina

QVina 2, with a few added features for screening.

tudat icon tudat

Fork to implement python bindings, see PyBindings branch

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