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bio-substructure-search

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Searches molecular libraries for substructure matches using SMARTS patterns with RDKit. Filters compounds by pharmacophore features, functional groups, or scaffold matches with atom mapping. Use when finding compounds containing specific chemical moieties or filtering libraries by structural features.

When to use

• finding compounds containing specific chemical moieties
• filtering libraries by structural features
• identifying compounds with specified scaffolds
• identifying compounds with pharmacophore features
• applying multiple inclusion and exclusion substructure filters
• characterizing atoms matching a pattern with indices
• using recursive SMARTS for complex patterns
• visualizing molecules with substructure highlighting

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