David Cosgrove 42782d31cf Change IUPAC metal->non-metal single bonds to dative (#6038) ...

* Change atom to metal bonds from single to dative if appropriate.

* Pedantic change whilst I was in the area.

* Reinstate all tests, leave in debugging writes to see failing tests.

* Re-did it.  Failing tests now pass.

* Move any positive charge from the non-metal to the metal.
Fix expected test results.

* Write dative bond to JSON.

* Bump currentRDKitJSONVersion to 11, but allow parser to still read 10.

* Only move 1 unit of charge at a time from non-metal to metal.

* Greg's hack to not do it for O+ and N+ etc.
Explicitly exclude H, He, F, Ne from dative bonds.
Fix tests.

* Update expected PostGres json version to 11.

* suggestions for PR

* Correct comment.

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
Co-authored-by: greg landrum <greg.landrum@gmail.com>

2023-02-06 04:37:32 +01:00

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rdkit

Change IUPAC metal->non-metal single bonds to dative (#6038)

2023-02-06 04:37:32 +01:00