Re: [Cdk-devel] CDK patch reverting a patch by you

[John M. <joh...@gm...>]

No patches need updating, both are optional.

I actually only needed to modify a single SMARTS pattern for MMFF so neither patch 770/776 is actually needed now. From a theoretical standpoint I think the behaviour makes more sense. 

I would vote for leaving the ‘D<N>’ behaviour as it is (i.e. ignore patch 776) but still change the wildcard ‘*’ (i.e include patch 770). At the moment ‘*’ matches ‘[2H]’ but not ‘[H+]’, ‘B1[H]B[H]1’, ‘[H][H]’, and ‘[H:1]’.

Cheers,
J