Hi,
I require the functionality to merge all IAtomContainers in an
AtomContainerSet into a single IAtomContainer then having several
disconnected components / graphs and couldn't find a suitable method in
AtomContainerManipulator and AtomContainerSetManipulator.
IAtomContainer mergedAtomContainer = new AtomContainer();
for (IAtomContainer atomContainer: atomContainerSet.atomContainers()) {
mergedAtomContainer.add(atomContainer);
}
If this isn't in CDK (and it is not just me not being able to find it) I am
happy to make a PR by adding a method, probably to
AtomContainerSetManipulator.
Best
Uli
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