Improve test coverage and some bug fixes #4536
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tests StereoInfo::operator==
(don't bother running some of the tests there)
bp-kelley
requested changes
Sep 22, 2021
| @@ -418,7 +413,13 @@ void test4() { | |||
| TEST_ASSERT(adjMat[1] == 1); | |||
| TEST_ASSERT(adjMat[2] == 1); | |||
| TEST_ASSERT(adjMat[3] == 0); | |||
| delete m; | |||
| bool useBO = true; | |||
| adjMat = MolOps::getAdjacencyMatrix(*m, useBO); | |||
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Might want to check the prop names are being set properly here between useBO and atom Weights.
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getAdjacencyMatrix() doesn't have an option with atom weights.
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Wrong function, I apparently meant: getDistanceMat
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I believe that test does that already
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This mainly adds tests to improve test coverage.
This is, of course, a story which could go on for a long time. Some improvement is better than none. :-)
Bug fixes made along the way:
parseAdjustQueryParametersFromJSON()adjustQueryProperties()Bond::getValenceContrib()would return non-zero results for atoms not involved in the bondStereoTypemissingoperator!=DeprotectDatamissingoperator!=getDistanceMat()andget3DDistanceMat()This also deprecates the definition of
BalabanJwhich is inMolDiscriminators.cpp. If we want to keep this we should move it to the Descriptors directory.