Remove duplicate from database, update DOIs and other info #41
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
|
(I'll also add a separate issue: I think it's time we set up automated testing, and one of the things it should do -- aside from checking that the database can be extracted, etc. -- is check for duplicates.) |
gduarter
reviewed
Jun 16, 2017
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Outdated suggestions cannot be applied.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.
This resolves #40 by removing a duplicate molecule from the database. To prevent related issues in the future, functionality is added to allow easy checking of duplicates.
(It turns out that to ensure all SMILES are canonicalized to allow adequate checks for duplicates, if the primary data is SMILES strings, it's necessary to go SMILES -> OEMol -> canonical isomeric SMILES and then cross-check the canonical isomeric SMILES in all cases; this procedure hadn't been done in exactly this way before which allowed this one duplicate to sneak through.)
This also makes additional other minor changes: