Re: [Cdk-user] Get chain between ringsystems

2016-12-20 Thread John M
There isn't a utility function but it's quite simple. Get the fragments as you are already doing, then for each fragment delete all the the cyclic bonds. In practise it's more efficient to build a new molecule and only include the acyclic bonds. Code:

[Cdk-user] Get chain between ringsystems

2016-12-20 Thread Nikolas Glaser
Hello, i'm new to mailinglists so i'm not sure if my first mail is received. I wrote a class which uses the murckofragmenter to create fragments of molecules. Now I need the possibility to get the chain between to ringsystems as fragment. Is it possible to realize it with the murckofragmenter or

[Cdk-user] (no subject)

2016-12-20 Thread Nikolas Glaser
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