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

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

Output Ports

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

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Workflows

Evotec_Covalent_Processing_forGoldKNIME Hub

Developers

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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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