ChemXSeer Digital Library Gaussian Search

TL;DR

The paper introduces a Gaussian file search system integrated into the ChemXSeer digital library, enabling efficient search and filtering of molecular electronic structure data based on attributes and metadata.

Contribution

It presents a novel search and faceted browsing system for Gaussian files, facilitating easier access to molecular data in digital libraries.

Findings

Supports boolean search on atoms and attributes

Implements faceted browsing for key Gaussian attributes

Enhances data retrieval efficiency in chemical digital libraries

Abstract

We report on the Gaussian file search system designed as part of the ChemXSeer digital library. Gaussian files are produced by the Gaussian software [4], a software package used for calculating molecular electronic structure and properties. The output files are semi-structured, allowing relatively easy access to the Gaussian attributes and metadata. Our system is currently capable of searching Gaussian documents using a boolean combination of atoms (chemical elements) and attributes. We have also implemented a faceted browsing feature on three important Gaussian attribute types - Basis Set, Job Type and Method Used. The faceted browsing feature enables a user to view and process a smaller, filtered subset of documents.