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shreyasvinaya
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rbharath
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Feb 13, 2026
| that may need protection, along with ranked protecting group recommendations | ||
| for each site. | ||
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| Request body: |
rbharath
reviewed
Feb 13, 2026
| protection_state: Optional[ProtectionState] = None) -> tuple[int, str]: | ||
| """Calls the LLM model to predict the next step | ||
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| Parameters |
rbharath
reviewed
Feb 13, 2026
| # FUNCTIONAL GROUPS DATABASE (55+ SMARTS patterns in 10 categories) | ||
| # ============================================================================= | ||
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| FUNCTIONAL_GROUPS = { |
Contributor
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Let's move configs to separate files
rbharath
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Feb 13, 2026
| List of ProtectionSite objects, each representing a site that | ||
| could potentially be protected. Returns empty list for invalid SMILES. | ||
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| Examples |
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Add usage examples to all non-private functions in this file
rbharath
reviewed
Feb 13, 2026
| } for i, sug in enumerate(suggestions)] | ||
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| def create_protection_selection(site_info: dict, |
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Let's add these new functions to the rst docs (don't use AI)
rbharath
reviewed
Feb 13, 2026
| "123456", | ||
| "!@#$%^&*()", | ||
| " ", # Whitespace only | ||
| class TestAtomMapping(unittest.TestCase): |
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Remove AI auto-generated tests and clean up.
shreyasvinaya
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