README.md

# De Novo Chem

**[denovochem.com](https://denovochem.com)**

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.

→ **[Try SaguaroChem](https://denovochem.com/saguarochem)**

## 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](https://github.com/denovochem/cholla_chem)** — 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](https://github.com/denovochem/agave_chem)** — 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](https://github.com/denovochem/rdchiral_plus)** — A fork of the popular [rdchiral](https://github.com/connorcoley/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](https://denovochem.com)
- Email: contact@denovochem.com