On 11 November 2011 11:36, David García Aristegui <ariste...@cbm.uam.es>wrote:
> "store it alongside the database records as mychem does it" mmmmmmm,
> where? for me is unclear the MyChem database schema (obserialized field).
>
> A good example of chemical structures database is MolDB, by the way!!!
> http://merian.pch.univie.ac.at/~nhaider/cheminf/moldb5.html
>
>
If assuming MySQL, then use BigInt , allows to use MySQL boolean functions
from SQL (e.g. calculate similarity without loading fingerprints in memory)
As in
http://ambit.sourceforge.net/AMBIT2-LIBS/ambit2-db/index.html
http://ambit.sourceforge.net/download_ambitrest.html
Best regards,
Nina
Best regards.
>
> > Hello,
> >
> >>Does anyone know what is the best way to store the fastsearch index (to
> >>reuse it) in a chemical structures database? best field type to store it?
> >>(i'm using MySQL).
> >
> > you could:
> >
> > - store it outside the database in a file with pointers to the records in
> > the database as Craig A. James suggested
> > - store it outside the database in memory with pointers to the records as
> > the Infochem cartridge for Oracle does it
> > - store it alongside the database records as mychem does it
> > - store it in a true database index structure as pgchem and Bingo do it
> > (because PostgreSQL allows to do this through an official API as Oracle
> > does too)
> >
> > I agree that the worst idea is to store the file as a huge BLOB in the
> > database as MDL/Symyx/Accelrys apparently does. It is fast for searching,
> > but a nightmare in all cases the index has to be altered (i.e.
> > INSERT/UPDATE/DELETE) since you have to go through the DBMSes BLOB
> > handling routines then.
> >
> > best regards,
> >
> > Ernst-Georg
> >
>
>
>
>
> ------------------------------------------------------------------------------
> RSA(R) Conference 2012
> Save $700 by Nov 18
> Register now
> http://p.sf.net/sfu/rsa-sfdev2dev1
> _______________________________________________
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
------------------------------------------------------------------------------
RSA(R) Conference 2012
Save $700 by Nov 18
Register now
http://p.sf.net/sfu/rsa-sfdev2dev1
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
