Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.
The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
Module containing an script to perform a chemical multiverse integrating several molecular representations to generate multipe chemical spaces to provide a depper analysis of structure multiple activity relationships
Allows to visualize and analyze if the molecules of the test set and of an external set are contained in the convex hull defined by the molecules of the training set.
This repository contains all the projects related to Chemical Space Analysis.
WORK IN PROGRESS - The ChemHopper program builds directed multigraphs of organic molecules n chemical transformations away from a given starting molecule. The program can then evaluate generated molecules by drug-likeness and synthesizability metrics.
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