Hello all!
On 17/04/2008, Egon Willighagen <[EMAIL PROTECTED]> wrote:
> > Any more requests? :)
> >
> > Seriously, these are easy things to do, with quick usability effects
> > for the user...
I've got one.
The simple task of reading a molecule from a mol2 file is overly
complicated and actually only manageable for a CDK expert. Here's an
example:
IChemModel chemModel = (IChemModel) mol2Reader.read(
DefaultChemObjectBuilder.getInstance().newChemModel());
IAtomContainer atomContainer = (IAtomContainer)
ChemModelManipulator.getAllAtomContainers(chemModel).get(0);
IMolecule molecule =
DefaultChemObjectBuilder.getInstance().newMolecule(atomContainer);
It took us actually about an hour to figure this out...
I would prefer a simpler way such as:
IMolecule molecule = (IMolecule) mol2Reader.read(
DefaultChemObjectBuilder.getInstance().newMolecule());
Best wishes,
Andreas
Egon Willighagen wrote:
> On Thu, Apr 17, 2008 at 1:01 PM, Noel O'Boyle <[EMAIL PROTECTED]> wrote:
>> My only final request for the moment is documentation but I think this
>> takes more time. I would love a dummy's guide that would give an
>> overview of the API. I know that there's lots of JavaDoc, but looking
>> at the Fingerprinters you don't realise that somewhere else there's a
>> Tanimoto calculator. A clearer website would also be good - I think
>> the CDK is losing users here.
>
> Yeah, I know... :(
>
> CDK News was started up to give people an incentive to write documentation...
>
> Egon
>
--
Andreas Schüller
PhD student in the research group of Prof. Dr. Gisbert Schneider
Johann Wolfgang Goethe University
Beilstein-endowed Chair for Chemoinformatics
Building B - 3rd floor
Siesmayerstr. 70
60323 Frankfurt am Main
Germany
Tel.: +49 69 798 24879
Fax: +49 69 798 24880
http://www.modlab.de/
-------------------------------------------------------------------------
This SF.net email is sponsored by the 2008 JavaOne(SM) Conference
Don't miss this year's exciting event. There's still time to save $100.
Use priority code J8TL2D2.
http://ad.doubleclick.net/clk;198757673;13503038;p?http://java.sun.com/javaone
_______________________________________________
Cdk-user mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/cdk-user
