qspr
Here are 13 public repositories matching this topic...
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.
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Mar 14, 2018 - R
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Nov 20, 2023 - Python
ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks.
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Oct 11, 2024 - Python
A new python package to visualize molecules in dots hover
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Feb 15, 2024 - Jupyter Notebook
Band Gap Prediction for low-dimensional antimony(III) and bismuth(III) halides with 1D-anions.
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Jun 18, 2023 - Jupyter Notebook
A package to perform fingerprints from spectroscopy datas.
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Jul 25, 2024 - Jupyter Notebook
Fast Molecular Property Prediction with mordredcommunity
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Oct 24, 2024 - Python
Application for detecting functional groups of a molecules.
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Jul 17, 2023 - Python
QSPR-based machine learning for fuel property prediction
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Aug 29, 2024 - Python
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
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Oct 2, 2024 - Jupyter Notebook
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
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Nov 23, 2017
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