skills/bioskills/bio-chemoinformatics-substructure-search/scripts/substructure_search.py

• has_substructure · function · L28-L33 — def has_substructure(mol, smarts)
• get_matches · function · L36-L41 — def get_matches(mol, smarts)
• filter_by_substructure · function · L44-L61 — def filter_by_substructure(molecules, smarts, exclude=False)
• filter_multiple · function · L64-L78 — def filter_multiple(molecules, include=None, exclude=None)
• identify_functional_groups · function · L81-L92 — def identify_functional_groups(mol, patterns=None)
• draw_with_highlight · function · L95-L108 — def draw_with_highlight(mol, smarts, filename, size=(400, 300))
• find_scaffold_matches · function · L111-L118 — def find_scaffold_matches(molecules, scaffold_smarts)