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Global-Chem / global-chem

A Knowledge Graph of Common Chemical Names to their Molecular Definition
https://globalchemistry.org/
Mozilla Public License 2.0
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Fix rings in drugs smiles list #322

Closed Lyq322 closed 1 month ago

Lyq322 commented 2 months ago

Issue #315 I only changed the SMILES list but not the smarts, is that going to lead to errors?

Sulstice commented 2 months ago

It will not, @ANUGAMAGE Review this PR. You need to cross reference the smiles and IUPAC to the Rings in drugs paper: https://pubs.acs.org/doi/10.1021/jm4017625.

Make sure naming and structures are correct.

Sulstice commented 2 months ago

@Lyq322 Can you remove the SMARTS? We aren't going to regulate that.

Sulstice commented 1 month ago

@Lyq322 I've merged it in and running tests now.