Class PharmacophoreQueryAtom

    • Constructor Detail

      • PharmacophoreQueryAtom

        public PharmacophoreQueryAtom​(String symbol,
                                      String smarts)
        Creat a new query pharmacophore group
        symbol - The symbol for the group
        smarts - The SMARTS pattern to be used for matching
    • Method Detail

      • getSmarts

        public String getSmarts()
        Get the SMARTS pattern for this pharmacophore group.
        The SMARTS pattern
      • matches

        public boolean matches​(IAtom atom)
        Checks whether this query atom matches a target atom. Currently a query pharmacophore atom will match a target pharmacophore group if the symbols of the two groups match. This is based on the assumption that pharmacophore groups with the same symbol will have the same SMARTS pattern.
        Specified by:
        matches in interface IQueryAtom
        atom - A target pharmacophore group
        true if the current query group has the same symbol as the target group
      • toString

        public String toString()
        String representation of this pharmacophore group.
        Specified by:
        toString in interface IChemObject
        toString in class Atom
        String representation of this pharmacophore group