Re: [Cdk-user] error in PDBReader

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

On Thu, 2006-02-09 at 09:24 +0100, nik...@no... wrote:

> 2. When calculating the numerical surface with NumericalSurface.java
> on a read in PDB file I get a CDK exception :
> org.openscience.cdk.exception.NoSuchAtomTypeException when the VDW
> radii should be configured (line 318). I circumvented this by
> assigning the VDW radii to the Protein as in the
> ProteinPocketFinder.java file (function assignVdwRadiiToProtein) prior
> to calling NumericalSurface(). However, I was wondering if there is an
> easy way to use the configVDW of the NumericalSurface class? 

Currently, no. But I'll look into this

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Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net>
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All the evidence concerning the universe has not yet been collected,
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