Patch/atomtype missing valency #180
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
|
Hmm looks like still some problems with other parts but should be easy to fix. |
|
[Immutable] maybe we can discuss splitting mutable/immutable in Cambridge for CDK 2.2 ? |
|
RDKit splits out a ROMol and a RWMol... it causes nothing but problems as you end up needing to create new molecules all the time. I am in favour through of immutable atom properties etc though. |
|
just fixed the new failures which look to be due to missing values in some XML configs. |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Should fix most of failures... I've also tightened up the immutable atom type instance so we'll get fails elsewhere at attempts to change the values.