Cgsmiles 1 #377
Open
Cgsmiles 1 #377
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
pckroon
requested changes
Jul 18, 2024
| elif seq_only: | ||
| # initalize the cgsmiles molecule resolver | ||
| resolver = MoleculeResolver(cgsmiles_str, last_all_atom=all_atom) | ||
| # grep the last graph of the resolve iter |
There was a problem hiding this comment.
Suggested change
| # grep the last graph of the resolve iter | |
| # grab the last graph of the resolve iter |
| meta_graph.nodes[node]['resname'] = resname | ||
| else: | ||
| for atom in meta_graph.nodes['graph'].nodes: | ||
| meta_graph.nodes['graph'].nodes[atom]['resname'] = resname |
Comment on lines
+355
to
+356
| sequence: str | ||
| string of residues format name:number |
There was a problem hiding this comment.
Suggested change
| sequence: str | |
| string of residues format name:number | |
| sequence: list[str] | |
| string of residues format name:number |
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Outdated suggestions cannot be applied.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.
Adding CGSmiles strings as option to describe polymer graphs.
This PR needs to wait until the CGSmiles package is advanced a little more but in principle works.