MolEnc: a molecular encoder using rdkit and OCaml.

⚗️ Tidy Chemical Data

This repo is a demonstration of the workflow of the paper: An open-access computational fingerprinting workflow for source classifications of neat gasoline using GC×GC-TOFMS and Machine Learning

This repo is accompanying the publication: “Chemical Fingerprints of New vs. Weathered Microplastics: A Machine Learning Approach”