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Add insect sex pheromones to GlobalChem #321

Merged
merged 5 commits into from
Sep 30, 2024
Merged

Add insect sex pheromones to GlobalChem #321

merged 5 commits into from
Sep 30, 2024

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Lyq322
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@Lyq322 Lyq322 commented Sep 5, 2024

Issue #320

@Lyq322 Lyq322 requested a review from Sulstice as a code owner September 5, 2024 22:22
@Sulstice Sulstice requested a review from ANUGAMAGE September 12, 2024 15:45
@Sulstice Sulstice linked an issue Sep 13, 2024 that may be closed by this pull request
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@ANUGAMAGE ANUGAMAGE left a comment

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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>
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@Lyq322Anu is correct there because of the / character it breaks in some operating systems outputs so we prefix the string with r we believe is the fix.

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Sulstice commented Sep 25, 2024

@Lyq322 Could you now update the global_chem.py file with your node in the added list and also the README.md with yours and my name for insects. We need to add the reference too. Also need to update the__init__.py file.

@ANUGAMAGE Can you get ready for a new version release and testing. Edit the setup.py file with a new version incrementing the middle number.

@Sulstice Sulstice self-assigned this Sep 26, 2024
@Sulstice Sulstice added this to the v2.0 milestone Sep 26, 2024
@ANUGAMAGE ANUGAMAGE merged commit 5f658be into development Sep 30, 2024
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YL-1 Add Insect Sex Pheromones to GlobalChem
3 participants