topology filtering

Hi,

 

is there a possibility in one of the tools to screen 2D compounds by topology distance, e.g. topology distance between two charged atoms in the molecules?

 

 

Thanks in advance

Tanya

Hi Tanya,

I apologize for the late answer. At the moment it is not possible to do this with the presently available tools.

However, there are components, which may be used to create such calculator.

Please try to utilize try to use the available components from API here, such as "getShortestPath" or"getDistance":

http://www.chemaxon.com/marvin/help/developer/beans/api/chemaxon/marvin/calculations/TopologyAnalyserPlugin.html#getDistanceCount%28int,%20int%29

Let me know please, if you have more questions.

Best Regards,

Miklos

Hi Tanya,

 

We have rediscussed this in our group. You may have good use of the following tools.

2D Pharmacophore fingerprints represent topological distance statistics for feature pairs.

You can use own feature defiitions.

Please find further details in the following links.

http://www.chemaxon.com/jchem/doc/user/PFp2D.html

http://www.chemaxon.com/jchem/doc/user/PMapper_files/pharma-frag.xml.txt

http://www.chemaxon.com/jchem/doc/user/PMapper_files/pharma-calc.xml.txt

 

Best Regards,

Miklos