acceleratedscience / open-ad-toolkit

Open Accelerated Discovery Client Base toolkit
https://acceleratedscience.github.io/openad-docs/
MIT License
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openad when retrieving data from Pubchem overwrites SMILES provided with canonical 2D smiles #42

Closed PhillipDowney closed 4 months ago

PhillipDowney commented 6 months ago

Problem: When adding a molecule from the command line to a molecule set, and not defining basic, openad poles Pubchem for the molecule and overwrites any 3D defined smiles molecule with the Canonical Smiles equivalent in 2D. It appears Pubchem only stored 2D in canonical smiles, Unlike Chemspider that has the stereo chemistry Canonical Smiles.

Success:

the canonical smiles filed retains the User defined SMILES.

PhillipDowney commented 6 months ago

Addressed in new_models

PhillipDowney commented 6 months ago

Will be committed in next release drop.

PhillipDowney commented 6 months ago

Screenshot 2024-04-29 at 10 53 29 AM See above successful test