add flag to not turn bonds to metals into zobs#77
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d-b-w merged 4 commits intoschrodinger:masterfrom Aug 19, 2020
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The API looks good to me and I've confirmed on the RDKit side that this fixes both the issues that we had previously observed. |
greglandrum
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Aug 12, 2020
d-b-w
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Aug 18, 2020
| // Load a molecule with a single bond to a metal. Make sure that disabling the automatic conversion | ||
| // to zob behaves as expected | ||
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| const std::string testfile = (test_samples_path / "metalZobs.mae").string(); |
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I think that the tests are failing because this is metalZobs.mae and the test file name is metalZob.mae (extra s here).
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thanks! I fixed that and made the test more precise. Seems like the tests are passing now
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I've merged this PR |
d-b-w
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Oct 13, 2020
For use in Schrödinger release 2020-4. Set version in CMakelists to 1.4.2. There are no backwards incompatible API changes in this release. There is a class that is now exported, and there are a couple of methods that are now const. Features include: * add flag to not turn bonds to metals into zobs Pull #77 * some minor performance improvements Pull #72
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added flag to not turn single and double bonds to metals into zobs.
added automated test to show the length of the bond is around the same as a single bond (zobs to metals usually are stretched out)