Addition of molSimplify structure overhaul #279
Closed
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
Minor updates
added Gval option to MOF RACs
* Added a line to check geomnames * [pre-commit.ci] auto fixes from pre-commit hooks --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Jwt edits
updates: - [github.com/pycqa/flake8: 6.1.0 → 7.0.0](PyCQA/flake8@6.1.0...7.0.0)
[pre-commit.ci] pre-commit autoupdate
… coordination numbers > 7
mol3D from smiles
…hub/workflows/actions/download-artifact-4.1.7 Bump actions/download-artifact from 3 to 4.1.7 in /.github/workflows
text changes
Improved documentation and testing of align_rmsd
…readxyz merging changes to readxyz
corrected all instances of misspelling "indicies"
prevent function arguments from being modified
optional flag for tab replacement with spaces
flag to use spaces instead of tabs in molSimplify construction
fixed get_primitive function in MOF_descriptors
fixed a bug that broke lc_names assignment during MOF RACs calculation
![github-advanced-security[bot]](https://avatars.githubusercontent.com/in/57789?s=60&v=4){kind=small}
There was a problem hiding this comment.
CodeQL found more than 20 potential problems in the proposed changes. Check the Files changed tab for more details.
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Outdated suggestions cannot be applied.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.
Starting with move_point function