feat: implement 1H NMR endpoint #4
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
pschwllr
reviewed
Jul 15, 2024
tools/cheminformatics/modal.py
Outdated
| @@ -24,3 +23,42 @@ def tanimoto(s1: str, s2: str) -> float: | |||
| return DataStructs.TanimotoSimilarity(fp1, fp2) | |||
| except (TypeError, ValueError, AttributeError): | |||
| return "Error: Not a valid SMILES string" | |||
|
|
|||
|
|
|||
| @app.function | |||
There was a problem hiding this comment.
Would you need @app.function(image=rdkit_image)?
tools/cheminformatics/modal.py
Outdated
| Image.debian_slim(python_version="3.12") | ||
| .pip_install("rdkit") | ||
| ) | ||
| rdkit_image = Image.debian_slim(python_version="3.12").pip_install(["rdkit", "numpy"]) |
There was a problem hiding this comment.
Would it be good to fix the versions of the packages? Numpy just had a major update (and at least in my course there were a lot of projects with breaking changes).
|
Hi @kjappelbaum - thanks for getting this! I fixed CI/deploy strategy and now you can rebase to main and get the code deployed/built to a "-dev" instance. |
|
@whitead is there any chance you removed the secrets from this repo? |
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Outdated suggestions cannot be applied.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.
Fixes #1
How do you want to handle unit tests? I feel it would be good to set up some. For this, it is perhaps easier if we have an installable package and then use pytest?