Reactor

Reactor is a virtual reaction processing tool which transforms starting compounds to products according to a given chemical reaction definition. The reaction scheme defines the way that the reactants are converted to products, and additional rules can encode the related knowledge to produce synthetically feasible molecules.

Options

Reaction
Select a reaction from the list which is defined from reaction file.
Reverse direction
Run reaction in reverse direction.
Reactant combination
Combine all reactants (combinatorial) or not (sequential: first-first, second-second,...).
Output type
Generate product molecules or the specific reactions.
Mapping style
Output reactions can be mapped.
Product standardization
You can beautify the resulting compounds with post-standardization.
Generate unsuccessful reactions
Show unsuccessful reactions (reactions which do not result products).
Unambigous only
Do not process reactions providing isomers.
Ignore reaction rules
The reaction's rules can be ignored (especially for testing).
Structure column
Select reactants.

Input Ports

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Input table that contains reactant structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

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Output table that contains product molecules or the specific reactions in Marvin format.
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Output table that contains unreacted reactants in Marvin format.

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Installation

To use this node in KNIME, install the extension ChemAxon/Infocom JChem Extensions Feature from the below update site following our NodePit Product and Node Installation Guide:

v5.3

A zipped version of the software site can be downloaded here.

Plugin provider: Infocom Corporation
Plugin version: 4.7.0.v240300
On NodePit since: 2024-07-09
Last update: 2024-11-18
Tags: Streamable
KNIME versions: v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0

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