questions about IPMolecularLearningDescriptor
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questions about IPMolecularLearningDescriptor
by Rajarshi Guha-3
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Hash: SHA1 Hi, I was look at the tests for the above descriptor and I have a few questions 1. Why do the tests directly test the calculatePlus()? The calculate method simply takes the first value of calculatePlus() and returns that as the decsriptor value. Which is what the test is doing. So why the redundancy? 2. Why are the error limits (i.e., the last argument in assertEquals) so large and different across the tests? Given the large error limits in the tests, I have to say that I am not very eager to have predictive models used as descriptors :( - ------------------------------------------------------------------- Rajarshi Guha <rguha@...> GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 - ------------------------------------------------------------------- I live in my own little world... but it's OK, they like me there -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.8 (Darwin) iEYEARECAAYFAkh3pBMACgkQZqGSLFHnnoSpWgCfWTV6V9YhBG1ytauCjreSGksT FqEAmgILA6uZccQg0a9aCqiHZ1We9sDQ =h6RA -----END PGP SIGNATURE----- ------------------------------------------------------------------------- Sponsored by: SourceForge.net Community Choice Awards: VOTE NOW! Studies have shown that voting for your favorite open source project, along with a healthy diet, reduces your potential for chronic lameness and boredom. Vote Now at http://www.sourceforge.net/community/cca08 _______________________________________________ Cdk-devel mailing list Cdk-devel@... https://lists.sourceforge.net/lists/listinfo/cdk-devel |
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Re: questions about IPMolecularLearningDescriptor
by Egon Willighagen-5
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On Fri, Jul 11, 2008 at 8:18 PM, Rajarshi Guha <rguha@...> wrote:
> 1. Why do the tests directly test the calculatePlus()? The calculate > method simply takes the first value of calculatePlus() and returns > that as the decsriptor value. Which is what the test is doing. So why > the redundancy? One should be able to use the algorithm without the DescriptorValue overhead... Sort of like splitting Model from View. But not sure if that is quite what you meant... > 2. Why are the error limits (i.e., the last argument in assertEquals) > so large and different across the tests? > > Given the large error limits in the tests, I have to say that I am > not very eager to have predictive models used as descriptors :( Interesting point... Do you suggest that such 'descriptors', like is LogP too, should not be part of the main descriptor set? Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- This SF.Net email is sponsored by the Moblin Your Move Developer's challenge Build the coolest Linux based applications with Moblin SDK & win great prizes Grand prize is a trip for two to an Open Source event anywhere in the world http://moblin-contest.org/redirect.php?banner_id=100&url=/ _______________________________________________ Cdk-devel mailing list Cdk-devel@... https://lists.sourceforge.net/lists/listinfo/cdk-devel |
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Re: questions about IPMolecularLearningDescriptor
by Rajarshi Guha-3
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Hash: SHA1 On Jul 16, 2008, at 4:01 AM, Egon Willighagen wrote: > On Fri, Jul 11, 2008 at 8:18 PM, Rajarshi Guha <rguha@...> > wrote: >> 1. Why do the tests directly test the calculatePlus()? The calculate >> method simply takes the first value of calculatePlus() and returns >> that as the decsriptor value. Which is what the test is doing. So why >> the redundancy? > > One should be able to use the algorithm without the DescriptorValue > overhead... Sort of like splitting Model from View. But not sure if > that is quite what you meant... Hmm, but I think unit tests should be testing the actual usage scenario of the descriptor. If there are multiple public methods, multiple tests could be written. But the 'main' test should access the descriptor as if it were real code. This is also mportant, because we tell people that the unit test code is a good source of examples > >> 2. Why are the error limits (i.e., the last argument in assertEquals) >> so large and different across the tests? >> >> Given the large error limits in the tests, I have to say that I am >> not very eager to have predictive models used as descriptors :( > > Interesting point... Do you suggest that such 'descriptors', like is > LogP too, should not be part of the main descriptor set? I think such descriptors should not be in the descriptor set. I'm ambivalent about LogP, since it is so commonly used it is 'expected' by people to be present. - ------------------------------------------------------------------- Rajarshi Guha <rguha@...> GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 - ------------------------------------------------------------------- Mathematics is a game played according to certain simple rules with meaningless marks on paper. -- David Hilbert -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.8 (Darwin) iEYEARECAAYFAkh97lQACgkQZqGSLFHnnoT1BQCfYDBpAE//ooi5jXBhkoKcNT4S dFEAn2cjimCCsUkH4xEkC+oxt8jHA7wt =Nndp -----END PGP SIGNATURE----- ------------------------------------------------------------------------- This SF.Net email is sponsored by the Moblin Your Move Developer's challenge Build the coolest Linux based applications with Moblin SDK & win great prizes Grand prize is a trip for two to an Open Source event anywhere in the world http://moblin-contest.org/redirect.php?banner_id=100&url=/ _______________________________________________ Cdk-devel mailing list Cdk-devel@... https://lists.sourceforge.net/lists/listinfo/cdk-devel |
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