A high-quality hand-curated logD7.4 dataset of 1,130 compounds
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Updated
Nov 23, 2017
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
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.
Band Gap Prediction for low-dimensional antimony(III) and bismuth(III) halides with 1D-anions.
Application for detecting functional groups of a molecules.
A new python package to visualize molecules in dots hover
A package to perform fingerprints from spectroscopy datas.
Fast Molecular Property Prediction with mordredcommunity
ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks.
QSPR-based machine learning for fuel property prediction
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
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