Bugfix in the chirality handling of chemical reactions #410
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
|
|
||
| void updateProductsStereochem(ChemicalReaction *rxn) | ||
| { | ||
| std::map<int,Atom::ChiralType> reactantMapping = getMappingNumAtomIdxMapReactants(rxn); |
There was a problem hiding this comment.
Minor efficiency thing: wouldn't it make more sense to have getMappingNumAtomIdxMapReactants() take a reference to the std::map as an argument and thus save yourself the copy that's done by returning it?
NadineSchneider
force-pushed
the
master
branch
from
57ec8ef
to
d8ee04b
Compare
greglandrum
added a commit
that referenced
this pull request
Jan 14, 2015
Bugfix in the chirality handling of chemical reactions
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Outdated suggestions cannot be applied.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.
Enumeration of reactions that introduce new chirality centers in the products failed. This commit fixes that behavior.