Burkhardt2025.json: Update identifiers for two chemical compounds#348
Open
longemen3000 wants to merge 1 commit intofeos-org:mainfrom
Open
Burkhardt2025.json: Update identifiers for two chemical compounds#348longemen3000 wants to merge 1 commit intofeos-org:mainfrom
longemen3000 wants to merge 1 commit intofeos-org:mainfrom
Conversation
Contributor
|
Thanks for the issue! I'll take a look at this - from a quick look it seems like the |
Contributor
Author
|
on the bromodifluoromethane inchi, it just seems to have more layers than required: inchi1 = "InChI=1S/CHBrF2/c2-1(3)4/h1H/i1D" #feos
inchi2 = "InChI=1S/CHBrF2/c2-1(3)4/h1H" #from https://pubchem.ncbi.nlm.nih.gov/compound/62407#section=InChI&fullscreen=true |
Contributor
|
@RolfStierle can you take a look at this? |
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
2 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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
There were two chemical compounds with no name, and their CAS numbers seemed to not point to any compounds in the CAS database (https://commonchemistry.cas.org/). by looking at their SMILES strings, an appropiate name, IUPAC name and CAS number was added.