-
-
Notifications
You must be signed in to change notification settings - Fork 21
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Add insect sex pheromones to GlobalChem #321
Conversation
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Hi @Lyq322,
Couple of things to consider before merging.
'cis-11-octadecenal': 'CCCCCC\C=C/CCCCCCCCCC=O'
In this case as an example, if the string contains \C or C/(any other combination) , Python would look for an escape sequence, which could lead to a syntax error or unintended behavior.
With Raw String (Correct Handling):
'cis-11-octadecenal': r'CCCCCC\C=C/CCCCCCCCCC=O'
Here, the r prefix ensures that all characters in the string are taken literally, preserving the intended SMILES notation, including the backslashes. This is crucial for accurately representing the molecular structure and ensuring that cheminformatics software can correctly parse the SMILES string.
Need to add smarts def in to the code
@staticmethod
def get_smarts():
smarts = {
}
return smarts
Signed-off-by: Anuththara Gamage(Anu) <90089876+ANUGAMAGE@users.noreply.github.com>
@Lyq322Anu is correct there because of the |
@Lyq322 Could you now update the @ANUGAMAGE Can you get ready for a new version release and testing. Edit the |
Issue #320