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Uni Reactor (By Input)

ChemAxon/Infocom JChem Extensions version 4.3.0.v202000 by Infocom Corporation

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 column.
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.
Ratio
Set the ratio of the reactants.
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
The reactant column.

Input Ports

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Input table that contains reaction structure in Structure(Mrv, Rxn, Smiles, etc.) format.
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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.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:

KNIME 4.3

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Developers

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