RDKit cheminformatics Neo4j Integration

15 Oct, 2019



Chemical data models usually require a database to be able to deal with chemical structures to be utilized for structure based queries to either identify records or as filtering criteria. Motivation of this GSoC project was implementation of connection of RDKit, a well known and widely used open source software for dealing with chemical structures, with neo4j, a well known and widely used graph database. • store and index chemical structure information on Neo4j nodes • conduct exact as well as sub-structure searches to identify entry points to the graph • filter paths with exact and sub-structures to create focussed results