From: John M. <jo...@eb...> - 2013-10-20 18:40:12
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Hi all, I want to remove the following test: https://github.com/johnmay/cdk/blob/master/src/test/org/openscience/cdk/qsar/DescriptorEngineTest.java#L137-L151 Reason - the package uk.ac.ebi.qsar takes 19 seconds to test - 16 seconds of which are spent on this single test - it has no assertions. Any objections? Cheers, J |
From: Egon W. <ego...@gm...> - 2013-10-20 18:59:14
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On Sun, Oct 20, 2013 at 8:40 PM, John May <jo...@eb...> wrote: > Any objections? I like to see the context first... what was the bug? I'm trying to look up the bug... Another thought... we can probably just speed it up by converting the SMILES into a MDL molfile with 3D coordinates offline and use that instead... then we don't have problems with instantiating the builder, and still have the test for that bug... Egon -- Dr E.L. Willighagen Postdoctoral Researcher Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ORCID: 0000-0001-7542-0286 |
From: Egon W. <ego...@gm...> - 2013-10-20 19:03:58
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On Sun, Oct 20, 2013 at 8:58 PM, Egon Willighagen <ego...@gm...> wrote: > On Sun, Oct 20, 2013 at 8:40 PM, John May <jo...@eb...> wrote: >> Any objections? > > I like to see the context first... what was the bug? I'm trying to > look up the bug... This is the bug: https://sourceforge.net/p/cdk/bugs/653/ The problem seems to have been purely with the builder not working. I am happy with removal. We have other tests that expose this problem. It does not expose something with descriptor calculation, I think. So, please go ahead: patch does not require further reviewing, with two people already having agreed. Egon -- Dr E.L. Willighagen Postdoctoral Researcher Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ORCID: 0000-0001-7542-0286 |