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substructure-search

separate

Searches molecular libraries for substructure matches using SMARTS patterns with explicit handling of recursive SMARTS, ring membership, aromaticity dialect, vector binding, atom map indices, and reactive/PAINS/REOS/Brenk filter catalogs. Use when filtering compounds by pharmacophore features, functional groups, scaffold matches, or screening for assay-interference / structural alerts.

When to use

• filtering compounds by pharmacophore features
• filtering compounds by functional groups
• filtering compounds by scaffold matches
• screening for assay-interference
• screening for structural alerts
• searching molecular collections for structural patterns using SMARTS

When not to use

• SMARTS-based reactions
• 3D pharmacophore matching

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