Bug fix of bond_order_system dump to sdf file#188
Merged
Conversation
Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
…eepmodeling-devel
RDKit cannot automatically transfer np.int32 to int
Codecov Report
@@ Coverage Diff @@
## devel #188 +/- ##
==========================================
+ Coverage 81.24% 81.37% +0.12%
==========================================
Files 54 54
Lines 4554 4563 +9
==========================================
+ Hits 3700 3713 +13
+ Misses 854 850 -4
Continue to review full report at Codecov.
|
21 tasks
njzjz
reviewed
Aug 25, 2021
| self.assertEqual(syst['bonds'][bond_idx][ii], bonds[bond_idx][ii]) | ||
| shutil.rmtree("bond_order/methane") | ||
|
|
||
| def test_dump_to_sdf_file(self): |
Member
There was a problem hiding this comment.
A similar method test_dump_to_mol_file can be also added here
njzjz
approved these changes
Aug 25, 2021
njzjz
left a comment
njzjz
left a comment
Member
There was a problem hiding this comment.
By the way, you should remove old commits...
amcadmus
approved these changes
Aug 25, 2021
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
4 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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Bug fix of dumping to sdf file for bond_order_system and add relevant unit test cases