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However, querying\nthe functional groups for a molecule like acetylsalicylic acid is as simple as\nrunning the following:\n```\n\u003e\u003e\u003e from fgutils import FGQuery\n\u003e\u003e\u003e \n\u003e\u003e\u003e smiles = \"O=C(C)Oc1ccccc1C(=O)O\" # acetylsalicylic acid\n\u003e\u003e\u003e query = FGQuery()\n\u003e\u003e\u003e query.get(smiles)\n[('ester', [0, 1, 3]), ('carboxylic_acid', [10, 11, 12])]\n```\n\nThe output is a list of tuples containing the functional group name and the\ncorresponding atom indices.\n\n## Acknowledgment\nThis project has received funding from the European Unions Horizon Europe Doctoral Network programme under the Marie-Skłodowska-Curie grant agreement No 101072930 (TACsy -- Training Alliance for Computational)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fklausweinbauer%2Ffgutils","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fklausweinbauer%2Ffgutils","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fklausweinbauer%2Ffgutils/lists"}