本文整理汇总了C#中IAtomContainer.setProperty方法的典型用法代码示例。如果您正苦于以下问题：C# IAtomContainer.setProperty方法的具体用法？C# IAtomContainer.setProperty怎么用？C# IAtomContainer.setProperty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.setProperty方法的2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: findAllRings
/// <summary> Fings the set of all rings in a molecule
///
/// </summary>
/// <param name="atomContainer"> the molecule to be searched for rings
/// </param>
/// <param name="useSSSR"> use the SSSRFinder & RingPartitioner as pre-filter
/// </param>
/// <returns> a RingSet containing the rings in molecule
/// </returns>
/// <exception cref="CDKException"> An exception thrown if something goes wrong or if the timeout limit is reached
/// </exception>
public virtual IRingSet findAllRings(IAtomContainer atomContainer, bool useSSSR)
{
if (startTime == 0)
{
startTime = (System.DateTime.Now.Ticks - 621355968000000000) / 10000;
}
System.Collections.ArrayList pathes = System.Collections.ArrayList.Synchronized(new System.Collections.ArrayList(10));
IRingSet ringSet = atomContainer.Builder.newRingSet();
IAtomContainer ac = atomContainer.Builder.newAtomContainer();
originalAc = atomContainer;
ac.add(atomContainer);
if (debug)
{
System.Console.Out.WriteLine("AtomCount before removal of aliphatic atoms: " + ac.AtomCount);
}
removeAliphatic(ac);
if (debug)
{
System.Console.Out.WriteLine("AtomCount after removal of aliphatic atoms: " + ac.AtomCount);
}
if (useSSSR)
{
SSSRFinder sssrf = new SSSRFinder(atomContainer);
IRingSet sssr = sssrf.findSSSR();
System.Collections.ArrayList ringSets = RingPartitioner.partitionRings(sssr);
for (int r = 0; r < ringSets.Count; r++)
{
IAtomContainer tempAC = RingPartitioner.convertToAtomContainer((IRingSet)ringSets[r]);
doSearch(tempAC, pathes, ringSet);
}
}
else
{
doSearch(ac, pathes, ringSet);
}
atomContainer.setProperty(CDKConstants.ALL_RINGS, ringSet);
return ringSet;
}示例2: getFragmentMass
/**
* Gets the fragment mass subtracting the neutral loss from it.
* It also sets the new FragmentWeight property
*
* @param fragment the fragment
* @param mass the mass
*
* @return the fragment mass
*/
private double getFragmentMass(IAtomContainer fragment, double mass)
{
var massFinal = mass;
var nlMass = 0.0;
if (fragment.getProperty("FragmentMass") != null && (string)fragment.getProperty("FragmentMass") != "")
{
if (fragment.getProperty("NlMass") != null && (string)fragment.getProperty("NlMass") != "")
{
var tempNLMass = fragment.getProperty("NlMass").ToString().Split(',');
for (var i = 0; i < tempNLMass.Count(); i++)
{
nlMass += Convert.ToDouble(tempNLMass[i], CultureInfo.InvariantCulture);
}
}
}
massFinal = massFinal - nlMass;
fragment.setProperty("FragmentMass", massFinal.ToString(CultureInfo.InvariantCulture));
return massFinal;
}