PurifAI
Machine learning model for predicting optimal SPE purification and LCMS analysis methods for HTS compound purification — deployed as a React web application
Retrosynthetic AI
A hybrid MCS and Tanimoto similarity system for querying reaction databases and automatically generating retrosynthetic pathways, logging results to ELN via API.
Algorithmic Building Block Survey
A programmatic tool for querying commercial chemical vendor databases by structure similarity, applying inventory filters, and tracking vendor performance — wrapped in a Flask GUI and containerized with Docker.
Automated Sample Registration & ELN Pipeline
An end-to-end ETL automation that registers compounds, creates synthesis requests, populates ELN entries, and generates weekly campaign status reports — all from raw synthesis data via API.
Cheminformatics Toolbox
A comprehensive Jupyter notebook library covering chemical structure I/O, molecular vectorization, R-group decomposition, and dataset analysis — built for research chemists working with bulk molecular datasets.
LiveDesign Python Client Tutorials
A series of Jupyter notebooks demystifying Schrödinger's LDClient Python API — organized by scientific workflow rather than API endpoint, enabling LiveDesign users to unlock programmatic platform access.