https://github.com/ecrl/padelpy

A Python wrapper for PaDEL-Descriptor software

command-line-wrapper computational-chemistry molecular-descriptors molecular-fingerprints padel python

Last synced: 04 Apr 2025

https://github.com/ecrl/graphchem

Graph-based machine learning for chemical property prediction

computational-chemistry graph-neural-networks message-passing pytorch pytorch-geometric rdkit

Last synced: 13 Apr 2025

https://github.com/ecrl/ecnet

QSPR-based machine learning for fuel property prediction

cetane-number computational-chemistry fuel-property-prediction machine-learning neural-network pytorch qspr

Last synced: 06 Mar 2026

https://github.com/ecrl/ecabc

Artificial Bee Colony for generic feature tuning

artificial-bee-colony feature-tuning hyperparameter-optimization neural-network

Last synced: 11 Jul 2025

https://github.com/ecrl/alvadescpy

A Python wrapper for alvaDesc software

command-line-wrapper computational-chemistry molecular-descriptors molecular-fingerprints

Last synced: 11 Jul 2025

https://github.com/ecrl/database-web-app

A comprehensive database of combustion properties for over 1,200 compounds

cetane-number combustion computational-chemistry database docker energy-density mongodb octane yield-sooting-index

Last synced: 20 Jul 2025

https://github.com/ecrl/publication_procedures

Python scripts/notebooks for ECRL's publications

Last synced: 15 Mar 2025

https://github.com/ecrl/prediction-web-app

A web application for predicting chemical properties relevant to combustion

Last synced: 15 Mar 2025