CReM: chemically reasonable mutations framework

A python package for chemical space visualization.

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.

C++/Python Library for Systematic Chemical Space Exploration

moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​

Machine learning meets natural products

A repository to build and deploy GenUI docker images. GenUI is a collection of web services for interactive molecular generation, QSAR modelling and chemical space visualization.

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.

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

Object-oriented Representation for Chemical Spaces

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.

Chemical Inventory Management System is a simple web application built with HTML, CSS, and JavaScript. It allows users to manage a list of chemicals through functionalities like adding, deleting, sorting, and refreshing data in a responsive table format. Explore the live demo and source code to see how it works!