/// <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)); }