Technical Support Forum Index
Technical Support Forum
Access ChemAxon scientists and developers here. For registration and login issues contact website support.

Support Ticket System is replacing forum

This forum was converted into a searchable archive. You cannot add posts here any more. For support please use our new Ticket System.

Create your first ticket
Markush enumeration
To watch this topic for replies  Register (enables digests) or give email address:
This topic is locked: you cannot edit posts or make replies.
Display posts from previous:   
    View previous topic :: View next topic    
Author Message
Kuldeep

Joined: 16 Jun 2011
Posts: 2

View user's profile

Back to top
Link to postPosted: Mon Aug 08, 2011 5:13 pmPost subject: Markush enumeration Reply with quote

Hi ,

I am trying to just do an enumeration without any reaction type involved in KNIME. I tried using the markush enumeration node for it and i did not get what i expected. All though, i am confuse about the input parameter for the node itself.  How do i define R1,R2, etc group.

Eg :- KNIME workflow:-

 

1) Marvin Sketch (draw structure with define R groups and attachment points ) >>>> Markush enumeration (it reads only the main scaffold) , Hence forth i am getting ony same output as input.

I am also not able to use MolImporter node. I want to read .mrv file, but when i click for browse file, it does not open any dialogue box.

Thank you.

Kuldeep 

Takahiro

Joined: 07 Mar 2005
Posts: 71

View user's profile

Back to top
Link to postPosted: Tue Aug 09, 2011 5:41 amPost subject: Reply with quote

Hi Kuldeep,

Basically, input data should be the same structure for Markush enumeration tool on MarvinSketch.
I attached example workflow.
Could you please check it?

FYI:
In versions 2.3.4.v0124, R-groups are not visible in Marvin Renderer of KNIME by default.
Please refer "File > Preferece" menu and "KNIME > Marvin > Marvin Renderer Option" category.
We have just released new JChem / Marvin Extensions 2.4.1.v0125.
In new versions, R-groups are visible by default.

In terms of MolImporter problem:
This problem is an error by the dependence of Marvin Extension 2.4.1v0125 (ChemAxon library 5.5.1.0) and JChem Extensions 2.3.4.v0124.
It is available for download at https://www.infocom.co.jp/bio/knime/update/2.4
Please download and update the JChemExtensions after updating the Marvin Extensions which is available on KNIME update site.

I deeply apologize for the trouble and thank you for your patience.

Best,
Taka




 Filename: Markush_enumeration.zip    Filesize: 11.37 KB    Downloaded: 83 Time(s)
 Description:  
This topic is locked: you cannot edit posts or make replies.
Page 1 of 1


To watch this topic for replies   Register (enables digests) or give email address  
Jump to:  
You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot vote in polls in this forum
You cannot attach files in this forum
You can download files in this forum