/// <summary>
/// Creates a QueryAtomContainer with the following settings:
/// <c>QueryAtomContainer.Create(container,
/// ExprType.ELEMENT,
/// ExprType.IS_AROMATIC,
/// ExprType.ALIPHATIC_ORDER);
/// </c>>
/// </summary>
/// <param name="container">The AtomContainer that stands as model</param>
/// <returns>The new QueryAtomContainer created from container.</returns>
public static QueryAtomContainer CreateAnyAtomForPseudoAtomQueryContainer(IAtomContainer container)
{
return(QueryAtomContainer.Create(container,
ExprType.Element,
ExprType.IsAromatic,
ExprType.AliphaticOrder));
}
/// <summary>
/// Creates a <see cref="QueryAtomContainer"/> with the following settings:
/// <c>QueryAtomContainer.Create(container,
/// ExprType.ELEMENT,
/// ExprType.FORMAL_CHARGE,
/// ExprType.IS_AROMATIC,
/// ExprType.ORDER);</c>
/// </summary>
/// <param name="container">The <see cref="IAtomContainer"/> that stands as model</param>
/// <returns>The new <see cref="QueryAtomContainer"/> created from container.</returns>
public static QueryAtomContainer CreateSymbolAndChargeQueryContainer(IAtomContainer container)
{
return(QueryAtomContainer.Create(container,
ExprType.Element,
ExprType.FormalCharge,
ExprType.IsAromatic,
ExprType.Order));
}
/// <summary>
/// Creates a <see cref="QueryAtomContainer"/> with the following settings:
/// <c>QueryAtomContainer.Create(container,
/// Expr.Type.ALIPHATIC_ELEMENT,
/// Expr.Type.AROMATIC_ELEMENT,
/// Expr.Type.IS_AROMATIC,
/// Expr.Type.ALIPHATIC_ORDER,
/// Expr.Type.STEREOCHEMISTRY);</c>
/// </summary>
/// <param name="container">The <see cref="IAtomContainer"/> that stands as model</param>
/// <returns>The new <see cref="QueryAtomContainer"/> created from container.</returns>
public static QueryAtomContainer CreateBasicQueryContainer(IAtomContainer container)
{
return(QueryAtomContainer.Create(container,
ExprType.AliphaticElement,
ExprType.AromaticElement,
ExprType.IsAromatic,
ExprType.AliphaticOrder,
ExprType.Stereochemistry));
}
/// <summary>
/// Creates a QueryAtomContainer with the following settings:
/// <c>
/// // aromaticity = true
/// QueryAtomContainer.Create(container, ExprType.IS_AROMATIC);
/// // aromaticity = false
/// QueryAtomContainer.Create(container);
/// </c>
/// </summary>
/// <remarks>
/// This method thus allows the user to search based only on connectivity.
/// </remarks>
/// <param name="container">The AtomContainer that stands as the model</param>
/// <param name="aromaticity">option flag</param>
/// <returns>The new QueryAtomContainer</returns>
public static QueryAtomContainer CreateAnyAtomAnyBondContainer(IAtomContainer container, bool aromaticity)
{
if (aromaticity)
{
return(QueryAtomContainer.Create(container, ExprType.IsAromatic));
}
else
{
return(QueryAtomContainer.Create(container));
}
}
/// <summary>
/// Creates a <see cref="QueryAtomContainer"/> with the following settings:
/// <c>QueryAtomContainer.Create(container,
/// ExprType.ELEMENT,
/// ExprType.ORDER);</c>
/// </summary>
/// <param name="container">The AtomContainer that stands as model</param>
/// <returns>The new QueryAtomContainer created from container.</returns>
public static QueryAtomContainer CreateSymbolAndBondOrderQueryContainer(IAtomContainer container)
{
return(QueryAtomContainer.Create(container,
ExprType.Element,
ExprType.Order));
}