本文整理汇总了C#中IAtomContainer.removeAtom方法的典型用法代码示例。如果您正苦于以下问题：C# IAtomContainer.removeAtom方法的具体用法？C# IAtomContainer.removeAtom怎么用？C# IAtomContainer.removeAtom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类IAtomContainer的用法示例。
在下文中一共展示了IAtomContainer.removeAtom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;
}