denoptim-project

DENOPTIM

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

AutoCompChem

Tools for automated computational chemistry

dnptools

Collection of Python utilities for working with DENOPTIM.

GM3DFragmenter

Toolbox for producing and managing molecular fragments for DENOPTIM

tutorials

Collection of tutorials with DENOPTIM and co.

workshop-May2022

Data for the hands-on workshop run in May 2022

catalyst_evaluator

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

conda-recipes

Collection of rconda ecipes for packages hosted by the denoptim-project channel

denoptim_conda-forge_recipe

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

EvolutionInspector

RemoteWorkersBridge

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.