Repositories list

• DENOPTIM

  Public
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

  genetic-algorithmcomputational-chemistryvirtual-screening+ 4combinatorialmolecular-designmolecular-modelingde-novo-design

  Java

  •

  GNU Affero General Public License v3.0

  •10•35•20•0•Updated Dec 10, 2024Dec 10, 2024

• AutoCompChem

  Public
  Tools for automated computational chemistry

  computational-chemistryquantum-chemistrymolecular-modeling+ 1java

  Java

  •

  GNU Affero General Public License v3.0

  •0•2•4•0•Updated Dec 2, 2024Dec 2, 2024

• catalyst_evaluator

  Public
  Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.

  virtual-screeningmolecular-designcatalysis+ 4molecular-descriptorsde-novo-designrutheniumolefin-metathesis

  Jupyter Notebook

  •

  GNU Affero General Public License v3.0

  •0•0•0•0•Updated Sep 17, 2024Sep 17, 2024

• 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 Jan 17, 2024Jan 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

  •5k•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