5 projects
melite
Comparative classifier evaluation for reproducible model selection on numeric tabular data, with nested cross-validation and preserved evaluation evidence.
harmonsmile
Toolkit for harmonizing SMILES strings to canonical + isomeric + Kekulized convention (RDKit)
molraptor
Encode ordered SMILES as traceable molecular fingerprints using RDKit.
hddflyzer
Traceable, reproducible molecular descriptor-space workflows for CLI and Python.
chamanp
Pre-stable tools for reproducible molecular dataset curation and preparation.
