[Cdk-devel] BCUT descriptor

[Rajarshi G. <rx...@ps...>]

Hi, I've implemented 3 classes of the BCUT descriptor (atomic mass
weighted, charge weighted, polarizability weighted).

However the code requires an eigenvalue decomposition and I've been
using Jama for this. This package is not included in the CDK
distribution and I don't see any corresponding methods in the math
package.

What would be the policy in this case? Currently, I've been compiling by
placing the Jama jar file under jars/ and editing build.xml.

As a result I'm holding of from a commit (as without Jama it wont
compile)

Regarding the Junit test - I've coded it up but I don't have access to
another implementation of the BCUT descriptor. Would it be possible for
somebody to run a sample molecule (gravindex.hin from the data/
directory of the CDK distribution) and supply some values for the
comparison?

Thanks,

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Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net>
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A debugged program is one for which you have not yet found the
conditions that make it fail.
-- Jerry Ogdin