Atlas
Overview
Main Features
Teaser Demo
Overview
Atlas is a high-performance, low-latency search engine for interactive exploration of substructure and structure similarity within large and customizable off-the-shelf collections of chemical structures. It uses a multi-threaded in-memory architecture and is optimized for server hardware ensuring a typical performance of millions searched compounds and thousands of retrieved results within seconds. Atlas includes functionality to preprocess vendor catalogs of compounds in various formats. Its search functionality can be accessed via a REST API for easy integration into enterprise platforms. It also comes with a plugin for the DataWarrior application, which gives easy access to the full Atlas-Server search functionality.
Main Features
- Search by substructure including rich atom and bond query features, and exclude groups.
- Search by chemical similarity, exact match, or non-stereo match.
- Customize searchable collections from various sources.
- Molecular weight ranges definable.
- Input files can be sdf, sdf.gz, sdf.zip, dwar - must contain at least structures and company-IDs.
- Native plugin for DataWarrior provides graphical dialog with structure editor to define searches.