chemical-space

There are 1 repository under chemical-space topic.

• DrrDom / crem

  CReM: chemically reasonable mutations framework

  chemical-spacechemoinformatics
  Language:Jupyter Notebook 227

• mcsorkun / ChemPlot

  A python package for chemical space visualization.

  chemical-spacecheminformaticsdata-visualizationdimensionality-reduction
  Language:Jupyter Notebook 140

• 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.

  chemical-spacecheminformaticsclusteringdrug-designsamplingsimilaritysimilarity-search
  Language:Python 41

• 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.

  molecular-generationcheminformaticswebapprest-apiqsarchemical-spacevisualizationdata-science
  Language:Python 33

• ale94mleon / moldrug

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

  chemical-spacecheminformaticsdockingdrug-designgenetic-algorithmoptimization-algorithmsrdkitvina
  Language:Python 32

• lich-uct / molpher-lib

  C++/Python Library for Systematic Chemical Space Exploration

  cheminformaticschemical-spaceanacondapython-librarycpluspluspythonchemistrydiscoveryexplorationmolpher-lib
  Language:C++ 19

• smortezah / napr

  Machine learning meets natural products

  pythonmachine-learningdata-sciencenatural-productstensorflowscikit-learnpandasclassificationclusteringexploratory-data-analysisdata-visualizationstructured-datadeep-learningdeep-neural-networksmlchemical-spaceterpenes
  Language:Jupyter Notebook 9

• 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

  chemical-spacechemoinformaticsdrug-designdrug-repurposing
  Language:Python 8

• 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.

  molecular-generationcheminformaticsdata-sciencevisualizationdockerfiledocker-composewebappqsarchemical-space
  Language:Shell 7

• 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.

  qsaradapplicability-domainchemical-spaceconvex-hullrdkit
  Language:Python 6

• brendaferrari / chemical-space

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

  chemical-spacemolecular-similarity
  Language:Python 4

• gmattedi / chemicalspace

  Object-oriented Representation for Chemical Spaces

  cheminformaticschemistryrdkitchemical-spacecomputational-chemistrymachine-learning
  Language:Jupyter Notebook 1

• 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.

  chemical-spacecheminformaticsdrug-discoverygraph-algorithms
  Language:Python 0

• navinAce / Chemical_Inventory

  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!

  chemical-inventorychemical-spacelive-demotable-management
  Language:JavaScript 0