Re: [Joelib-devel] Urgent

[Joerg K. W. <we...@in...>]

Hello Anil,

first of all: 'Urgent' is not a really descriptive subject and has good
chances to get catched by my SPAM filter. Please don't do that again
(your friendly JOELib administrator).

> i am using JOElib to calculate the distance matrix by passing a SDF file.but it 
> gives me an error saying cannot read molecule when using  TestDescriptor to 
> read the SDF file. and gives a null pointer exception when using code from 
> Molecule Veiwer to read the sdf file and then calculate distance matrix using 
> function DistanceMatrix.calculate(JMol).
mmmh ... i can not be really helpfull, when being so less descriptive.

Mainly there could be two problems.
1. Problems with reading the molecule (incorrect structure ?). Can be
catched (MoleculeIOException). Empty molecule (mol.empty()). Last
molecule readed (read method returns: false).

2. Problems in your code. Please have a look at the code of Convert and
ConvertSkip to calculate descriptors. This is not the fastest way,
because for every molecule new descriptor instances will be made, but
it's really simple to get the descriptors. For a fast calculation you
should have a look in the TestDescriptor Example, especially the
Breadth_First_Descriptor.

> please advise accordingly
> Anil

Regards, Joerg

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-- 
Dipl. Chem. Joerg K. Wegner
Univ. Tuebingen, Computer Architecture, Sand 1, D-72076 Tuebingen, Germany
Tel. (+49/0) 7071 29 78970, Fax (+49/0) 7071 29 5091
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