[BlueObelisk-discuss] Database question

[Alex Gorbounov]

Hello, all,

I would like to design a database to support group contribution methods. Since the model is the primary focus of this project at the moment, I only need a primitive DB, with main requirement of being able to represent the groups correctly. If anyone can offer any tips, thoughts, references, links; those would be highly appreciated.

Great thanks.

[Geoffrey Hutchison]

Post by Alex Gorbounov
I would like to design a database to support group contribution methods. Since the model is the primary focus of this project at the moment, I only need a primitive DB, with main requirement of being able to represent the groups correctly. If anyone can offer any tips, thoughts, references, links; those would be highly appreciated.

It depends on how big you intend to grow this database, but you can stick to flat-file organization for many things (e.g., hundreds or thousands of groups). I’d organize the functional groups into SMARTS, which can be used with many toolkits.

Hope that helps,
-Geoff

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Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: [phone]
email: ***@pitt.edu
web: http://hutchison.chem.pitt.edu/