De Novo Chem
AI & ML interests
AI/ML Applications for Chemistry
Recent Activity
De Novo Chem
De Novo Chem LLC is a small business based in Glendale, Arizona. We build SaguaroChem, an affordable synthesis literature search tool for researchers who don't have institutional access to enterprise databases like Reaxys or SciFinder.
SaguaroChem
SaguaroChem is our flagship product — a web-based chemical reaction and structure search database covering peer-reviewed literature and patents. Search by substructure, similarity, or exact match, or query by reaction and bibliographic metadata. Results include full experimental context: stepwise procedures, conditions, yields, and source passages.
Open-Source Tools
We also maintain a couple of open-source cheminformatics libraries. These aren't products — they're tools we built for our own work that we thought others might find useful.
- ChollaChem — Python library for converting chemical names to SMILES. Integrates multiple resolvers, corrects OCR artifacts and typos, and handles edge cases like inorganic shorthand and peptide notation.
- AgaveChem — Python library for atom-to-atom mapping of chemical reactions. Combines a neural mapper (fine-tuned ALBERT trained on ~1M USPTO reactions) with deterministic MCS and template-based methods in a composable pipeline.
- rdchiral_plus — A fork of the popular rdchiral library, which is used to generate accurate stereochemical outcomes for rdkit reactions. rdchiral-plus shows improvements in both the speed and correctness compared to the base library.
Contact
- Website: denovochem.com
- Email: contact@denovochem.com