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    13 repositories

    • AutoCompChem

      Public
      Tools for automated computational chemistry
      computational-chemistryquantum-chemistrymolecular-modelingjava
      Java
      •
      GNU Affero General Public License v3.0
      •0•4•5•0•Updated Aug 22, 2025Aug 22, 2025

    • RemoteWorkersBridge

      Public
      Tools to create ssh bridges between a local client and remote computers (i.e., the workers) and use these bridges to send data, submit calculations to remote HPC workers, and retrieve the results.
      Shell
      •
      GNU General Public License v3.0
      •0•0•1•0•Updated Jun 27, 2025Jun 27, 2025

    • DENOPTIM

      Public
      DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
      genetic-algorithmcomputational-chemistryvirtual-screeningcombinatorialmolecular-designmolecular-modelingde-novo-design
      Java
      •
      GNU Affero General Public License v3.0
      •10•38•20•0•Updated May 20, 2025May 20, 2025

    • HSR

      Public
      A generalised moment-based molecular similarity framework
      Python
      •
      GNU Affero General Public License v3.0
      •0•1•0•0•Updated Mar 25, 2025Mar 25, 2025

    • HSR-Paper-repository

      Public
      Repository collecting the scripts used to generate results shown in HSR paper
      Python
      •2•0•0•0•Updated Mar 5, 2025Mar 5, 2025

    • catalyst_evaluator

      Public
      Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.
      virtual-screeningmolecular-designcatalysismolecular-descriptorsde-novo-designrutheniumolefin-metathesis
      Jupyter Notebook
      •
      GNU Affero General Public License v3.0
      •0•1•0•0•Updated Sep 17, 2024Sep 17, 2024

    • tutorials

      Public
      Collection of tutorials with DENOPTIM and co.
      Python
      •
      GNU Affero General Public License v3.0
      •0•1•0•0•Updated Apr 27, 2023Apr 27, 2023

    • dnptools

      Public
      Collection of Python utilities for working with DENOPTIM.
      Python
      •
      GNU Affero General Public License v3.0
      •0•1•0•0•Updated Apr 19, 2023Apr 19, 2023

    • denoptim_conda-forge_recipe

      Public
      A place to submit conda recipes before they become fully fledged conda-forge feedstocks
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •5.4k•0•0•0•Updated Sep 6, 2022Sep 6, 2022

    • GM3DFragmenter

      Public archive
      Toolbox for producing and managing molecular fragments for DENOPTIM
      Java
      •
      GNU Affero General Public License v3.0
      •0•1•0•0•Updated Aug 22, 2022Aug 22, 2022

    • conda-recipes

      Public
      Collection of rconda ecipes for packages hosted by the denoptim-project channel
      Batchfile
      •0•0•0•0•Updated May 16, 2022May 16, 2022

    • workshop-May2022

      Public
      Data for the hands-on workshop run in May 2022
      Python
      •1•1•0•0•Updated May 11, 2022May 11, 2022

    • EvolutionInspector

      Public
      0•0•0•0•Updated Jan 17, 2020Jan 17, 2020