Hi, Greg, Manuel and Jan,

Many thanks for the answers and information - it works well.

Cheers,

Maxim

-----Original Message-----
From: Schwarze, Manuel 
Sent: Dienstag, 6. Juni 2017 14:38
To: rdkit-discuss@lists.sourceforge.net
Cc: Popov, Maxim (Ext)
Subject: RE: Rdkit-discuss Digest, Vol 116, Issue 14

Hi Maxim,

The KNIME node "RDKit Molecule Fragmenter" is indeed quite useful. Since what 
it does for you in KNIME is based on RDKit functionality, you can do the same 
also outside of KNIME. Usually, there is not a single method to call, rather a 
code block that performs multiple operations, also partly based on certain 
parameters that one can configure in a KNIME node, but all is not that 
complicated when you are familiar with the RDKit and its classes, types and 
functionalities. 

Since the RDKit Nodes for KNIME are open source you can find the source code of 
the RDKit Molecule Fragmenter implementation in Github: 
https://github.com/rdkit/knime-rdkit/blob/master/org.rdkit.knime.nodes/src/org/rdkit/knime/nodes/molfragmenter/RDKitMolFragmenterNodeModel.java
 (lines 285-356 is the core algorithm)

This is Java code, but as the Java API of RDKit is a subset of what is 
available in C, you will be able to rewrite the same logic also in Python or C.

Best regards, Mit freundlichen GrĂ¼ssen, Meilleures salutations, Manuel Schwarze 
Senior Principal Software Engineer (KNIME, IJC, CSF, CIx)
 T: +41 61 3245330
M: +41 79 7470324
manuel.schwa...@novartis.com

Novartis Pharma AG
NIBR Informatics (NX) - IS SIGMA
Novartis Campus, WSJ-310.5.18
CH-4002 Basel
Switzerland 


-----Original Message-----
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Subject: Rdkit-discuss Digest, Vol 116, Issue 14

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   1. RDkit Molecule Fragmenter (Popov, Maxim (Ext))


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Message: 1
Date: Tue, 6 Jun 2017 11:43:08 +0000
From: "Popov, Maxim (Ext)" <maxim.po...@novartis.com>
To: "rdkit-discuss@lists.sourceforge.net"
        <rdkit-discuss@lists.sourceforge.net>
Subject: [Rdkit-discuss] RDkit Molecule Fragmenter
Message-ID:
        <ed0c0e94bab14c0e860e6ac0012a6...@db4pr6204mb0192.023d.mgd.msft.net>
Content-Type: text/plain; charset="us-ascii"

Dear All,

I have discovered a very usefule tool in Knime, Molecule Fragmenter by RDKit, 
but can't find a corresponding class or function outside of Knime. Can I use 
the Fragmenter without Knime?

Thanks!

Maxim
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