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

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

QSPR-based machine learning for fuel property prediction

Fast Molecular Property Prediction with mordredcommunity

ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks.

Application for detecting functional groups of a molecules.

A package to perform fingerprints from spectroscopy datas.

A new python package to visualize molecules in dots hover

demo electron-desktop

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.

KNIME cohesive workflows

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