Thanks. Thought this was familiar!
On 24/11/2016 15:35, John M wrote:
Hi Tim,
You've already used it... see message from 28 Sep. Documentation is
out of date (MoleculeSet was deleted) but essentially -
http://cdk.github.io/cdk/1.5/docs/api/index.html?org/openscience/cdk/graph/ConnectivityChecker.html
John
On 24 November 2016 at 15:04, Tim Dudgeon <[email protected]
<mailto:[email protected]>> wrote:
I'm sure this is easy, but I can't find it.
How to break a molecule onto its fragments when it is composed of
multiple disconnected parts. e.g. the main molecule and its salt.
I was expecting to find something like a
IAtomContainer[] getFragments();
method in IAtomContainer.
Tim
------------------------------------------------------------------------------
_______________________________________________
Cdk-user mailing list
[email protected] <mailto:[email protected]>
https://lists.sourceforge.net/lists/listinfo/cdk-user
<https://lists.sourceforge.net/lists/listinfo/cdk-user>
------------------------------------------------------------------------------
_______________________________________________
Cdk-user mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/cdk-user
