qspr

There are 0 repository under qspr topic.

• QSPRpred

  CDDLeiden / QSPRpred

  A tool for creating Quantitative Structure Property Relationship (QSPR) models.

  cheminformaticsdrug-discoverymachine-learningqsarqspr
  Language:Jupyter Notebook 32

• ecrl / ecnet

  QSPR-based machine learning for fuel property prediction

  machine-learningneural-networkcomputational-chemistryfuel-property-predictioncetane-numberqsprpytorch
  Language:Python 16

• nanxstats / logd74

  A high-quality hand-curated logD7.4 dataset of 1,130 compounds

  drug-discoverycheminformaticschemometricsqsarqsprdataset
  14

• jeffrichardchemistry / pyCheckmol

  Application for detecting functional groups of a molecules.

  qsarqsprcheminformaticschemistrychemistry-development-kit
  Language:Python 9

• JacksonBurns / fastprop

  Fast Molecular Property Prediction with mordredcommunity

  chemistrymachine-learningqspr
  Language:Python 8

• jeffrichardchemistry / SpectraFP

  A package to perform fingerprints from spectroscopy datas.

  cheminformaticsqsardescriptorchemistrychemistry-development-kitqsprnmr-spectroscopynmr-descriptor
  Language:Jupyter Notebook 7

• jeffrichardchemistry / molbokeh

  A new python package to visualize molecules in dots hover

  bioinformaticsbokehcheminformaticschemometricsdata-visualizationmolecule-visualizationqsarqsprrdkit
  Language:Jupyter Notebook 4

• stevevista / qshell

  demo electron-desktop

  qualcommqdartqspr
  Language:JavaScript 2

• mizu-bai / Img2Mol-miniCDDD-ncnn

  chemoinformaticscvncnnqspr
  Language:Python 1

• swetox / KNIME-TK-workflows

  KNIME cohesive workflows

  knimepbtktoxicologypharmacokineticsqspr
  Language:R 1

• swetox / KNIME-workflows

  Workflows for prediction of inhalation toxicokinetics from chemical structure including the individual steps in the training and optimization of QSPR models, model selection and prediction of partition coefficients, applicability domain and toxicokinetics profile.

  workflowknimepbtkqsprtoxicologypharmacokinetics
  Language:R 1

• Andrewww88-Bykov / BGprediction_1

  Band Gap Prediction for low-dimensional antimony(III) and bismuth(III) halides with 1D-anions.

  material-designmetal-halidesband-gapchemistryinorganic-chemistryinorganic-materialsinorganic-materials-synthesismashine-learningmaterial-sciencemlperovskiteperovskitesqsprsciencequantitative-structure-property-relationship
  Language:Jupyter Notebook 0