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