mol2 writer #863
Open
mol2 writer #863
+541
−166
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
|
Thanks for looking into this! You should be able to add tests to this file @Zeerakkhan47. Then the tests will be run automatically when you push any changes to your branch of this PR. It looks like they're not running automatically right now because of the merge conflicts with an old branch. You can run the tests for now locally using pytest |
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Outdated suggestions cannot be applied.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.
creating a mol 2 writer function using to output following format: https://chemicbook.com/2021/02/20/mol2-file-format-explained-for-beginners-part-2.html