Dear CDK Users,
for my Master Thesis in computer science (Master of Advanced Studies) I
have created a simple framework based on the CDK for storing and searching
chemical structures in a relational database. This framework can be found
on bitbucket:
https://bitbucket.org/kienerj/chemdb/overview.
If you are interested please have a look at it and if question arise feel
free to ask me. Also please report if you encounter any bugs.
For information on how to use it you may need to have a look at the wiki:
https://bitbucket.org/kienerj/chemdb/wiki/Home
The tagret audience are users that need to be able to quickly and easily
create a database application with chemical structure search capabilities.
It is not meant to break any search speed performance records (it does not)
although databases containing 100'000 records can be handled on standard
desktop hardware (dual-core, 4 GB RAM).
Technical Info + Features:
- Search is done in application. The database is only used for storing the
data.
- runs on typical Open-source relational databases: MySQL, PostgreSQL,
HSQLDB
- structure formats supported: mol files and smiles (but you could easily
create an additional interface implementation for any other format)
- import of SDF including data part
For code examples see:
https://bitbucket.org/kienerj/chemdb/wiki/Code%20Examples
For "playing around" I suggest to download the jar with dependencies. It
also contains the needed parts of cdk (not full version). Note that newest
CDK versions won't work as IMolecule interface is used in the framework.
Will need to change that for next release.
Best Regards,
Joos
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