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Patch/unit test multiple single electrons #219

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merged 4 commits into from Aug 10, 2016

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egonw
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@egonw egonw commented Aug 10, 2016

John, this PR is a mix of three things:

  • unit test and fix for a bug: during atom typing, it did not check the number of single electrons
  • added ImmutableAtomType.toString (which helped me debug)
  • a fix for a grave bug (without unit test, but trivial)

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johnmay commented Aug 10, 2016

Looks good, test passes... but it's really still testing it's not handled right?

@johnmay johnmay merged commit 1097093 into cdk:master Aug 10, 2016
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egonw commented Aug 10, 2016

Actually, it's more than that. They typer first makes a best guess, but it double checks with the method. Yes, it's probably better to have the typer test the number of single electrons in the first place, but we have only very few atom types with single electrons in the first place...

@egonw egonw deleted the patch/unitTestMultipleSingleElectrons branch September 27, 2021 11:14
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