Determining the Number of Condensed Rings

Groups Cheminformatics
1

Hi everyone,

Do you have any ideas or scripts to determine the number of condensed rings in a given chemical structure?

Giammy

2

There’s probably not a node that does exactly this, but it’s probably relatively straightforward with a Python or Java snippet node. I can likely put together an example, but I’m curious what exactly you’re looking for.
What would you like to get as a result for napthalene? What about anthracene?

3

What I am looking for exactly is the number of fused rings that are 2 and 3 for napthalene and anthracene, respectively.

4

@greglandrum Any updates on this? I think this could be useful for scaffold selection…

Thanks

5

Thanks for the reminder. That completely slipped off my radar.
The attached workflow uses a java snippet node to calculate the number of fused rings. Please take a look and see if it’s doing what you expect.

Best,
-greg
Condensed rings.knwf (8.4 KB)

6

Hi Greg,

Thanks for this. It is exactly what I needed.

Best,

Giammy