Open
Conversation
apayne97
added
bug
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
1 participant
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Description
While
Ligand.from_oemolrequires an OEMol input, the code mostly still works if provided an OEGraphMol object. Some API calls don't work, however - in particularNumConfs, as OEGraphMol objects can only have 1 conformer (whereas OEMol objects can have multiple). To preserve the ability to runLigand.from_oemolwith an OEGraphMol object, I've added a small test for this and made a small code to make sure that the.NumConfsmethod is only run with an OEMol object.Status
Developers certificate of origin