chemical-space

There are 14 repositories under chemical-space topic.

  • DrrDom/crem

    CReM: chemically reasonable mutations framework

    Language:Jupyter Notebook20072138

  • mcsorkun/ChemPlot

    A python package for chemical space visualization.

    Language:Jupyter Notebook10942030

  • 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:Python302212

  • 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 Notebook291110

  • lich-uct/molpher-lib

    C++/Python Library for Systematic Chemical Space Exploration

    Language:C++176107

  • ale94mleon/moldrug

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

    Language:Python12322

  • smortezah/napr

    Machine learning meets natural products

    Language:Jupyter Notebook8114

  • 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:Shell7347

  • 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:Python6102

  • brendaferrari/chemical-space

    This repository contains all the projects related to Chemical Space Analysis.

    Language:Python4100

  • gmattedi/chemicalspace

    Object-oriented Representation for Chemical Spaces

    Language:Jupyter Notebook10

  • IsrC11/MAYA

    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

    Language:Jupyter Notebook

  • 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:Python10
  • Chemistry_Simulator

    sourceduty/Chemistry_Simulator

    🧪 Create, predict and simulate successful or unsuccessful chemical reactions. Explore and expand the chemical universe.

    10