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Compare Ligand Sets

Schrödinger extension for KNIME Workbench version 21.1.156.202102141445 by Schrödinger

Compares and writes a file that contains a subset of structures in file1 and file2, depending on the selected mode

Backend implementation

compare_ligand_files.py
The script compare_ligand_files.py is used to implement this node.

Options

Include Input
All columns in the input table(s) are included in the output. For mode "first only", only the input tables from the first input are included. For modes both and either, both the input tables from the first and second input are included. For implementation, this node keeps a lookup for the input rows to match the output molecule with the input. If there is more than one match, then the input of the last version of the molecule is included in the output.
Criteria
Criteria to determine uniqueness by titles(default), smiles, or field name (ex: i_user_foo)
Mode
Which structures to write out. firstonly(default), both, or either.
firstonly (default): Outputs structures from the first set that are not present in the second set.

both: Outputs structures from the first set that are also present in the second set.

Note: In "both" mode, what file you specify first does matter. The first input is compared with the second input and used in the output. Thus, the order of the inputs matter, since duplicates in the first input will also be duplicated in the output, but not the other way around.

either: Outputs structures that are present in one set but not the other.
Do not return multiple copies of each structure
Do not return multiple copies of each structure. This option can also be used to find unique structures in a single list of structures, assuming this list is used for both inputs.

Input Ports

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First Input Molecules in Maestro format
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Second Input Molecules in Maestro format

Output Ports

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Output Molecules in Maestro format

Views

Std output/error of Compare Ligands
Std output/error of Compare Ligands

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

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

KNIME 4.3

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Developers

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