5 projects
harmonsmile
Toolkit for harmonizing SMILES strings to canonical + isomeric + Kekulized convention (RDKit)
hddflyzer
Traceable, reproducible molecular descriptor-space workflows for CLI and Python.
melite
Tabular classification benchmarking toolkit for model selection, repeated stratified cross-validation, final model export, and artifact-based inference.
chamanp
Pre-stable tools for reproducible molecular dataset curation and preparation.
molraptor
Modular pipeline for fetching, curating, and encoding molecular datasets using PubChem data and RDKit's Morgan fingerprinting algorithm.
