Skip to content
This repository was archived by the owner on Feb 18, 2026. It is now read-only.
This repository was archived by the owner on Feb 18, 2026. It is now read-only.

Protonated carbonyl parameters #64

Description

@bannanc

Protonated carbonyl groups are certainly a corner case we don't see very often, but when looking into issue #62 I suggested this:

Since I'm looking at this section, I think #6X3:1-[#8X2H0:2] should be #6X3:1-[#8X2H0:2] or #6X3:1-[#8X2H0:2] so that it would match the corresponding bond if the carbonyl oxygen was protonated. 

This was drawn to my attention as there are cases for the C=O in a protonated carbonyl, but not for the C-O if the carbonyl was protonated in as ester. I don't actually have a molecule in any set that suggests this is something we should be worried about yet.

Activity

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

      Milestone

      No milestone

      Relationships

      None yet

      Development

      No branches or pull requests

      Issue actions