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C# IAtomContainer.removeElectronContainer方法代码示例

本文整理汇总了C#中IAtomContainer.removeElectronContainer方法的典型用法代码示例。如果您正苦于以下问题:C# IAtomContainer.removeElectronContainer方法的具体用法?C# IAtomContainer.removeElectronContainer怎么用?C# IAtomContainer.removeElectronContainer使用的例子?那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在IAtomContainer的用法示例。


在下文中一共展示了IAtomContainer.removeElectronContainer方法的1个代码示例,这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞,您的评价将有助于系统推荐出更棒的C#代码示例。

示例1: depthFirstTargetSearch

 /// <summary> Recursivly perfoms a depth first search in a molecular graphs contained in
 /// the AtomContainer molecule, starting at the root atom and returning when it
 /// hits the target atom.
 /// CAUTION: This recursive method sets the VISITED flag of each atom
 /// does not reset it after finishing the search. If you want to do the
 /// operation on the same collection of atoms more than once, you have
 /// to set all the VISITED flags to false before each operation
 /// by looping of the atoms and doing a
 /// "atom.setFlag((CDKConstants.VISITED, false));"
 /// 
 /// </summary>
 /// <param name="molecule">The
 /// AtomContainer to be searched
 /// </param>
 /// <param name="root">    The root atom
 /// to start the search at
 /// </param>
 /// <param name="target">  The target
 /// </param>
 /// <param name="path">    An
 /// AtomContainer to be filled with the path
 /// </param>
 /// <returns> true if the
 /// target atom was found during this function call
 /// </returns>
 public static bool depthFirstTargetSearch(IAtomContainer molecule, IAtom root, IAtom target, IAtomContainer path)
 {
     IBond[] bonds = molecule.getConnectedBonds(root);
     IAtom nextAtom;
     root.setFlag(CDKConstants.VISITED, true);
     for (int f = 0; f < bonds.Length; f++)
     {
         nextAtom = bonds[f].getConnectedAtom(root);
         if (!nextAtom.getFlag(CDKConstants.VISITED))
         {
             path.addAtom(nextAtom);
             path.addBond(bonds[f]);
             if (nextAtom == target)
             {
                 return true;
             }
             else
             {
                 if (!depthFirstTargetSearch(molecule, nextAtom, target, path))
                 {
                     // we did not find the target
                     path.removeAtom(nextAtom);
                     path.removeElectronContainer(bonds[f]);
                 }
                 else
                 {
                     return true;
                 }
             }
         }
     }
     return false;
 }
开发者ID:xuchuansheng,项目名称:GenXSource,代码行数:58,代码来源:PathTools.cs


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