From: Rajarshi G. <rg...@in...> - 2007-05-14 16:09:23
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On May 12, 2007, at 2:10 AM, Egon Willighagen wrote: > > Hi Dazhi/Sushil and All, > > On Friday 11 May 2007, Jiao, Dazhi wrote: >> Hi, I've updated the JJTree based smarts parser, the >> SMARTSQueryTool and >> added a few SmartsAtom subclasses. > > I am not sure whose code is giving this, but the code should not > use QSAR > descriptor classes for calculating some property. I understand this is > challenging, and I know that some descriptor classes actually > contain a > useful algoriothm, but: > > 1. the QSAR qsar/descriptor/**/* classes may not be called by other > classes > other then descriptor calculation engines Would it be a good idea to make such class protected? > 2. the QSAR qsar/descriptor/**/* classes must not calculate > properties in the > class itself, if they are useful in other situations too; instead, > they should > be 'wrappers' > > In effect, the qsar/descriptor/**/* classes are end nodes, > consumers of CDK > algorithms, and only wrap things in a nice DescriptorResult thingy. I agree. ------------------------------------------------------------------- Rajarshi Guha <rg...@in...> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- The Heineken Uncertainty Principle: You can never be sure how many beers you had last night. |