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Uni Reactor nodes do not allow Ratio > 1
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Tim

Joined: 19 Feb 2010
Posts: 59

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Link to postPosted: Tue May 29, 2012 6:46 pmPost subject: Uni Reactor nodes do not allow Ratio > 1 Reply with quote

I am using the JChemExtensions version 2.5.4v0132 in KNIME;  outside of KNIME I am using Reactor 5.9.1.

This topic is related to a similar post:  https://www.chemaxon.com/forum/ftopic8770.html

in Reactor, I can take a file with differing numbers of BOC groups (1, 2 or 3) and remove all instances of the protecting group by using a unimolecular BOC removal reaction with the Ratio = 3 (under the Advanced Settings).  When I attempt to do the same thing in KNIME using a Uni Reactor node, I get an "Invalid Ratio" error message if the Ratio is > 1.

I would like the KNIME Uni Reactor node to work the same way that Reactor does with a unimolecular reaction.  Specifically, I would like the KNIME Uni Reactor node to allow a Ratio > 1 under the Advanced Options.

Tim

 

Takahiro

Joined: 07 Mar 2005
Posts: 71

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Link to postPosted: Thu May 31, 2012 6:57 amPost subject: Reply with quote

Hi Tim,

Thank you for your reporting.
The problem will be fixed in next version.

Best,
Taka

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