Conversation
…o add a new option allow us to turn on/off 0d stereo perception.
…oth. After the molecule is parsed we determine how many dimensions we have based on the header and avaliable data.
…3000 to be more consistent with V2000. This is a corner case and I may change to off by default.
|
Kudos, SonarCloud Quality Gate passed! |
egonw
approved these changes
Feb 7, 2022
| Elements e = Elements.ofString(element); | ||
| if (e != Elements.Unknown) { | ||
| atom.setAtomicNumber(e.number()); | ||
| } else if ("D".equals(element) && optHydIso.isSet()) { |
Member
There was a problem hiding this comment.
I was thinking that the String comparison must be slower than the bool matching, but then I realize that the former is pretty rare, and overall this order must be more efficient...
This file contains hidden or 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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Fixes #603.
Unifies the options between V2000 and V3000 and updates V3000 to handle these options including a new Stereo 0d option.