From: Rajarshi G. <rx...@ps...> - 2006-02-09 14:46:52
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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 ------------------------------------------------------------------- Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- All the evidence concerning the universe has not yet been collected, so there's still hope. |