CReM: chemically reasonable mutations framework
-
Updated
Apr 30, 2024 - Jupyter Notebook
CReM: chemically reasonable mutations framework
A python package for chemical space visualization.
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
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.
MolDrug 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.
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.
🧪 Create, predict and simulate successful or unsuccessful chemical reactions. Explore and expand the chemical universe.
Add a description, image, and links to the chemical-space topic page so that developers can more easily learn about it.
To associate your repository with the chemical-space topic, visit your repo's landing page and select "manage topics."