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schrodinger / coordgenlibs

Schrodinger-developed 2D Coordinate Generation
BSD 3-Clause "New" or "Revised" License
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Template testing #53

Closed d-b-w closed 4 years ago

d-b-w commented 4 years ago

Relates to issue #52.

This adds a test that runs coordgen on the template file to see whether the templates are used. This is done by checking the rigid atom property. I can't just compare coordinates, because coordgen scales everything by a factor of 50.

Required for work on #52 and #53. @ZontaNicola , I'd love feedback about whether this is a sane or meaningful test.

ZontaNicola commented 4 years ago

great and much needed test, Dan, thanks! I'm not surprised that some templates don't match themselves (which means they are useless at the moment) because at some point we moved the checking for templates down the list as a last resort strategy. By the time it gets there the ring system has been already simplified and reduced to a smaller subset and therefore doesn't match the original template. I'm not sure about performance, but we probably should look for a template as a first strategy, it certainly would improve quality for templated or template-containing molecules

d-b-w commented 4 years ago

Oh, this is not about performance. I was making some changes and wanted to make sure that I don't break template use.

I also wanted template use to be run under valgrind.