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Read MOE

MOE Extensions for KNIME version 2.4.2.20190814 by Chemical Computing Group ULC.

Reads a single molecule in .moe file format. The output can be switched between Sdf and Mol2 cell format. For small molecules Sdf isrecommended as most nodes expect molecules in SdfCell format. As proteins might get truncated and no partial charges are supported in Sdf large molecules should only be exported in Mol2Cell format.

Options

MOE file(s)
Path to the .moe file containing the molecule(s).
Output Format
Select the intended cell format for the output database. SDF is the default. For proteins or molecules with precalculated partial charges Mol2 format is recommended.
Source File Name
If on the source file name will be written to a new column

Output Ports

Input Data

Views

Summary
Displays Runtime Information;

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Workflows

Installation

To use this node in KNIME, install MOE Extensions for KNIME from the following update site:

KNIME 4.0
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Developers

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