Chemical Structure String Tag Indexing for Search Speed
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Solution Overview
Problem
Current systems for searching large databases of chemical documents are inefficient, as they require sequential searches for chemical structures and text data, leading to slow and resource-intensive processes, especially when dealing with large datasets.
Innovation Solution
The method involves generating string tags from chemical structure data to facilitate simultaneous text-based searching, reducing the data set for subsequent structure-based searches, thereby increasing search speed and efficiency by narrowing down relevant documents through text-based searches before performing atom-by-atom comparisons.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Loss of time
If sequential searching is used for chemical structures and text data, then search thoroughness is maintained, but search time and resource consumption increase significantly
Solution Approach 1:
The patent applies preliminary action by generating string tags from chemical structure data during the indexing phase before actual searches are performed. This preprocessing converts chemical structure data into text-based representations that can be quickly searched using efficient text search algorithms, eliminating the need for time-consuming structure-based comparisons during query execution.
Solution Approach 2:
The patent introduces string tags as an intermediary between chemical structure data and text-based search systems. These tags serve as a bridge that allows chemical structure information to be searched using fast text search algorithms while maintaining the ability to perform accurate structure-based verification when needed.
2Measurement precision
If structure-based searching is performed on all documents, then accurate chemical structure matching is achieved, but resource consumption and processing time increase
Solution Approach 1:
The patent segments the search process into two distinct phases: a first phase using fast text-based searching on string tags to identify candidate documents, and a second phase using more resource-intensive structure-based searching only on the reduced set of candidates. This segmentation allows the system to maintain high accuracy while significantly reducing overall computational resource consumption.
Solution Approach 2:
The patent applies partial action by performing structure-based searching only on a subset of documents that are identified as candidates through the initial text-based search phase. Instead of applying the computationally expensive structure-based search to all documents in the database, the system applies it partially only where necessary to verify candidates, thereby conserving computational resources.
3Ease of operation
If chemical structure data is stored in standard formats, then algorithmic searching is enabled, but data complexity and indexing requirements increase
Solution Approach 1:
The patent changes the parameter representation of chemical structure data by converting it into string tags during indexing. This parameter transformation allows the data to be searched using simple text-based algorithms while still retaining the ability to perform structure-based verification when needed, effectively simplifying the search mechanism without losing chemical structure information.
Data Source
AI summary
Described herein are systems and methods for indexing document data in order to facilitate chemical structure searching. The document data may include chemical structure data corresponding to a chemical structure. Bit-screening data and connection data in the chemical structure data may be identified. The bit-screening data may correspond to constituent elements of the chemical structure, and the connection data may correspond to connections between the one or more constituent elements. A string tag may be generated based on a portion of the identified bit-screening data. The string tag may include an alphanumeric value for describing the chemical structure that corresponds to the chemical structure data. The document data may be indexed based on the string tag. The chemical structure data corresponding to a chemical structure in the document may be searchable based on correlating at least a portion of text data of a query with the indexed document data.