mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
* 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. --------- Co-authored-by: David Cosgrove <david@cozchemix.co.uk> Co-authored-by: greg landrum <greg.landrum@gmail.com>