Ecosyste.ms: Repos
An open API service providing repository metadata for many open source software ecosystems.
GitHub topics: chemical-space
DrrDom/crem
CReM: chemically reasonable mutations framework
Language: Jupyter Notebook - Size: 417 KB - Last synced: 5 days ago - Pushed: about 1 month ago - Stars: 188 - Forks: 37
mcsorkun/ChemPlot
A python package for chemical space visualization.
Language: Jupyter Notebook - Size: 60.2 MB - Last synced: 8 days ago - Pushed: about 1 year ago - Stars: 99 - Forks: 26
ale94mleon/MolDrug
MolDrug is a python package for drug-oriented optimization on the chemical space
Language: Python - Size: 98.8 MB - Last synced: 8 days ago - Pushed: 9 days ago - Stars: 10 - Forks: 2
mqcomplab/iSIM
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.
Language: Jupyter Notebook - Size: 602 KB - Last synced: 26 days ago - Pushed: 26 days ago - Stars: 14 - Forks: 6
martin-sicho/genui
The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
Language: Python - Size: 47.9 MB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 27 - Forks: 8
lich-uct/molpher-lib
C++/Python Library for Systematic Chemical Space Exploration
Language: C++ - Size: 17.6 MB - Last synced: 7 months ago - Pushed: over 2 years ago - Stars: 16 - Forks: 7
martin-sicho/genui-docker
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.
Language: Shell - Size: 20.8 MB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 5 - Forks: 5
brendaferrari/chemical-space
This repository contains all the projects related to Chemical Space Analysis.
Language: Python - Size: 420 KB - Last synced: about 1 year ago - Pushed: almost 3 years ago - Stars: 4 - Forks: 0
Henrique-rt/QSAR_applicability_domain_convex_hull
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.
Language: Python - Size: 56.6 KB - Last synced: over 1 year ago - Pushed: about 2 years ago - Stars: 5 - Forks: 2
n-beckage/ChemHopper
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.
Language: Jupyter Notebook - Size: 400 KB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0
smortezah/napr
Machine learning meets natural products
Language: Jupyter Notebook - Size: 21.8 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago - Stars: 6 - Forks: 4
