Scientific & technical presentation JChem Base. version 5.3, February 20 10. Introduction to JChem Base . High performance Java based tools for: storage , search and retrieval of chemical structures and associated data The components can be integrated into
Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author.While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server.
version 5.3, February 2010
High performance Java based tools for:
storage, search and retrieval of chemicalstructures and associated data
The components can be integrated into
web-based or standalone applications
in association with other ChemAxon tools
JChem Base API:
JDBC driver: Standard interface to the RDBMS
RDBMS (e.g. Oracle, MySQL, etc.) :
Storage and security
See detailed information on structure search:
Some selected structure search options:
Ignore charge/isotope/radical/valence/polymers, etc.
Vague bond matching options
Chemical Terms filter
Inverse hit list
Maximum search time / number of hits
Combine with non-structure conditions
Ordering of results
Substructure searchin PubChem(19.5 million compounds):
JChem Base 5.2.2, Intel Quad Q6600 2.4GHz, 8 GB RAM;
Similarity search:Tanimoto >0.9
JChem Base 5.2.2, Intel Quad Q6600 2.4GHz, 8 GB RAM;Oracle 10.2.0.
User interface for
Most functions are also available from commandline.
The property table stores information about JChem structure tables, including:
More than one property table can be used, each property table represents a particular JChem environment.
Control allowed chemical structures and available operations
Two stage method provides optimal performance:
ChemAxon’s JChem Base API provides sophisticated high performance tools for the developer to deal with chemical structures and associated data.
Building on the JChem API is convenient, because: