MarioAndWario 9ca7a2e00d Sanitize number of radical electrons in case of invalid value assigned by CXSMILES (#6842) ...

* Sanitize number of radical electrons in case of invalid value assigned by CXSMILES (#6370)

* static_cast<int> for integer comparison

* Add unittests for 0 explicit hydrogens

* Fix unittests of radical count in fileParsersTest1

* Fix testMolWriter

* Fix testMrvToMol

* Address Greg's comments

2024-01-23 06:21:26 +01:00

54 KiB

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