/tools/moldrug
moldrug
ale94mleon/moldrug
summary
moldrug is a Python package that focuses on drug-oriented optimization within the chemical space. It employs a Genetic Algorithm as a search engine and integrates with the CReM library for generating chemical structures.
description
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
topics
cheminformaticsdockingdrug-designgenetic-algorithmoptimization-algorithmsrdkitvinachemical-space
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