/** * The functional groups. * * @return A set of the functional groups. * @throws Exception if there is an error parsing SMILES for the functional groups */ public static String[] getFunctionalGroupSMARTS() throws Exception { return readSMARTSPattern("org/openscience/cdk/fingerprint/data/SMARTS_InteLigand.txt"); }
/** * Subset of the MACCS fingerprint definitions. The subset encompasses the pattern * that are countable: * <ul> * <li>Patterns have obvious counting nature, <i>e.g., 6-Ring, C=O, etc.</i></li> * <li>Patterns like <i>"Is there at least 1 of this and that?", "Are there at least 2 ..."</i> etc. are merged</li> * <li>Patterns clearly corresponding to binary properties, <i>e.g., actinide group ([Ac,Th,Pa,...]), isotope, etc.,</i> have been removed.</li> * </ul> * * * @return Countable subset of the MACCS fingerprint definition * @throws Exception if there is an error parsing SMILES patterns */ public static String[] getCountableMACCSSMARTS() throws Exception { return readSMARTSPattern("org/openscience/cdk/fingerprint/data/SMARTS_countable_MACCS_keys.txt"); }