This organisation hosts the research software of the Steinbeck Lab at Friedrich Schiller University Jena. Open science, open source, open data.
More from the lab: STOUT (SMILES to IUPAC names), CIDER (chemical dataset comparison), and everything else.
Built on CDK, RDKit, Open Babel and OPSIN, in Python, Java, C, PHP and TypeScript, shipped with Docker.
Deterministic structure-to-IUPAC-name generator. Names are checked by an OPSIN round trip, the engine declines rather than guess, and --provenance says how each name was checked.
DECIMER.ai: extract chemical structures from PDFs and images, and turn them into SMILES
DECIMER Image Transformer is a deep-learning-based tool designed for automated recognition of chemical structure images. Leveraging transformer architectures, the model converts chemical images into SMILES strings, enabling the digitization of chemical data from scanned documents, literature, and patents.
Archived: the original Laravel 8 version of decimer.ai. The site now runs from Steinbeck-Lab/DECIMER.ai.
Web app for the Orthonym engine: draw or paste a structure, get its IUPAC name. OPSIN reads every name back, and each name shows the tier it earned: PIN, fallback, best effort, or no name.
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, and services for deposition, curation, and reuse.
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