Hi all,
I created 2 new tables to store aromaticity (1 for bonds, 1 for atoms) and
populated them.
I adjusted the "fetching" of molecules to use these tables instead of the
CDKHueckelAromaticityDetector. But no speed improvement.
(the PreparedStatments are passed-in so that they can be reused by setting the
statements parameter instead of creating a new statement for each Molecule, it
matters a lot)
private boolean setAromaticity(IMolecule mol,
PreparedStatement getAromaticAtoms,
PreparedStatement getAromaticBonds) throws SQLException {
boolean isAromatic = false;
ResultSet aromaticAtoms = getAromaticAtoms.executeQuery();
ResultSet aromaticBonds = getAromaticBonds.executeQuery();
try {
int atomIndex;
while (aromaticAtoms.next()) {
atomIndex = aromaticAtoms.getInt(getAtomNumberColumnName());
mol.getAtom(atomIndex).setFlag(CDKConstants.ISAROMATIC, true);
isAromatic = true;
}
int bondIndex;
while (aromaticBonds.next()) {
bondIndex = aromaticBonds.getInt(getBondNumberColumnName());
mol.getBond(bondIndex).setFlag(CDKConstants.ISAROMATIC, true);
}
return isAromatic;
} finally {
if (aromaticAtoms != null) {
aromaticAtoms.close();
;
}
if (aromaticBonds != null) {
aromaticBonds.close();
}
}
}
Date: Mon, 13 Dec 2010 21:56:24 +0200
Subject: Re: [Cdk-user] Substructure Searching, Fingerprints and cdk-1.3.7
Isomorphism Class
From: jeliazkova.n...@gmail.com
To: beginn...@hotmail.de
CC: j.kerssemak...@cmbi.ru.nl; cdk-user@lists.sourceforge.net
On 13 December 2010 21:35, Thomas Strunz <beginn...@hotmail.de> wrote:
Hi all,
Fortunately, the CDK code that reads MOL files adds
atoms and bonds in the same order, as in the MOL file, otherwise, it
would be trickier.
Yeah I looked at the MDLV2000Reader Source code and if it does not change that
should be fairly easy to achieve.
Of course my next thought was why not store all atoms and bonds and the
relevent properties? So that you can just create the atomcontainer by
setBonds and setAtoms.
Because that would take up a lot of space? Hard to tell I'm not
so familiar (yet?) with CDKsource code and what properties atoms and
bonds have that are actually relevant for fingerprinting and subgraph
matching.
atom types and aromaticity flags at first place.
Also it's kind of hard to actually see what properties/flags
are available (set and get Flags, CDKConstants).
But anyway what I'm trying to suggest or ask or what poped into my mind
is why not use hibernate (or something similar; an idea which is of course
contradicting to my previous comment about storing all aromatic atoms as being
stupid)? Ok, I'm not very
familiar with either (cdk or hibernate, like how do you add an id for hibernate
to an existing class?) and cdk object hierarchy in my
unexperiencied eyes is rather complex and maybe not ideal for hibernate
this might be a ridicouls idea. of course creating mapping file would be
a rather tedious and annoying task but you could clearly specifiy which
information you actually want to store. Ok, there would be a lot more
rows and columns in the database but each field will contain a lot less
data compared to having varchar/clob field for molfiles. Maybe it would
not take that much more storage space than having molfiles and probably
would perfrom better especially compared to clob-columns.
end of brainstorming,
Storing atoms and bonds separately is a valid option, as well as using
hibernate. What is important is not really the amount of storage , but how
much faster or slower it is to read atoms and bonds from different columns and
rows, rather than single blob field for mol file. I could imagine reading many
columns and rows and combiningis slower, but haven't seen a benchmark, would be
interesting if there is one.
Nina
Thomas
> From: j.kerssemak...@cmbi.ru.nl
> Date: Mon, 13 Dec 2010 15:45:19 +0100
> Subject: Re: [Cdk-user] Substructure Searching, Fingerprints and cdk-1.3.7
> Isomorphism Class
> To: jeliazkova.n...@gmail.com
> CC: beginn...@hotmail.de; cdk-user@lists.sourceforge.net
>
> Just a short note to mention that I'm closely following this topic. A
> major rewrite of our own database system is somewhere in the near
> future, so this is good reading! Thanks for sharing!
>
> ~Jules Kerssemakers
>
> On 13 December 2010 08:51, Nina Jeliazkova <jeliazkova.n...@gmail.com> wrote:
> > Hi Thomas,
> >
> > On 10 December 2010 20:04, Thomas Strunz <beginn...@hotmail.de> wrote:
> >>
> >> Sorry for calling you stupid. ;)
> >>
> >
> > ;)
> >
> >>
> >> I just meant if you have like 100'000 Molecules and assuming 25 % are
> >> aromatic probably mostly benzene rings = 6 molecules + bonds that leads
> >> to
> >> 12* 25'000 = 300'000 records. Ok that's manageable since it's only an ID
> >> and
> >> a bit. But depends mostly on the dataset. My focus is on smaller molecules.
> >> Probably also the reason by graph matching does not seem to be that big of
> >> a
> >> problem.
> >
> > just single field with all the additional info for atoms and bonds. Not
> > pretending this is the best way, just a simple one.
> >>
> >> How do you Map a certain Atom or Bond form the Database to the right one
> >> in the AtomContainer created from Molfile?
> >> Does Atom class also have an id like molecule class? Then it would not be
> >> that difficult.
> >>
> >
> > Fortunately, the CDK code that reads MOL files adds atoms and bonds in the
> > same order, as in the MOL file, otherwise, it would be trickier.
> > Regards,
> > Nina
> >>
> >> have a nice weekend
> >>
> >> Regards,
> >>
> >> Thomas
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >>
> >
> >
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