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#

qspr

Here are 13 public repositories matching this topic...

QSPRpred

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

  • UpdatedDec 16, 2024
  • Jupyter Notebook
bayesian-flow-network-for-chemistry

ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.

  • UpdatedFeb 16, 2025
  • Python

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

  • UpdatedNov 23, 2017

Fast Molecular Property Prediction with mordredcommunity

  • UpdatedJan 29, 2025
  • Python

QSPR-based machine learning for fuel property prediction

  • UpdatedAug 29, 2024
  • Python

A new python package to visualize molecules in dots hover

  • UpdatedFeb 15, 2024
  • Jupyter Notebook

Application for detecting functional groups of a molecules.

  • UpdatedJul 17, 2023
  • Python

A package to perform fingerprints from spectroscopy datas.

  • UpdatedJul 25, 2024
  • Jupyter Notebook

demo electron-desktop

  • UpdatedOct 21, 2018
  • JavaScript

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.

  • UpdatedMar 14, 2018
  • R
  • UpdatedNov 20, 2023
  • Python

KNIME cohesive workflows

  • UpdatedMar 14, 2018
  • R

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