qspr

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

Fast Molecular Property Prediction with mordredcommunity

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

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

QSPR-based PyTorch models for fuel property prediction, with bundled datasets and analytical blend rules

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.

Raw quantum-chemical data as molecular graphs for graph neural networks

Prediction of CHI logD from ¹H/¹³C NMR spectra and molecular fingerprints using ML and deep learning.

demo electron-desktop

A Materials Informatics project to predict key polymer properties using XGBoost. Includes an end-to-end MLOps pipeline and a live interactive demo deployed on Hugging Face Spaces.

P2MAT - A python based user interface to predict melting point and boiling point of chemical compounds.

KNIME cohesive workflows

Two-paper package: Wuzi parametric topological-index family (graph theory) + reproducible orthogonality-screening pipeline for QSPR (methodology)

<It's part of the Lubricant Brain project.> Multimodal Attention Network for MOLecular property prediction (MANmol); 2) Adsorption energy dataset of 13320 organic compounds(AEdata); 3) 376 million Organic Compounds SMILES dataset(OCSmi).

Protein Descriptors Calculation - Surface Properties for ML/QSPR. Fork of tneijenhuis/prodes with improvements yielding 170× faster calculation. Cite the original publication: Neijenhuis et al. (2024) Biotechnology Journal 19, e2300708.

Rust reimplementation of prodes: computes isoelectric point and surface electrostatic potential from protein structures for ion-exchange chromatography QSPR modeling.

A white-box tool for building QSAR models. Free and open-source.