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Maestro Molecular Properties

Schrödinger extension for KNIME Workbench version 20.3.139.202008121324 by Schrödinger

Generates Ligfilter properties for input maestro or sdf structures, outputting the structure with the added properties and a data column for each property.

Backend implementation

$SCHRODINGER/run calculate_properties.py

Properties calculated:
Molecular formula
Molecular weight
Number of molecules
Number of residues
Number of atoms
Total charge
Number of heavy atoms
Number of positive atoms
Number of negative atoms
Number of rings
Number of aromatic rings
Number of heteroaromatic rings
Number of aliphatic rings
Number of rotatable bonds
Number of chiral centers
Percentage strand
Percentage loop
Percentage helix

Options

Output Column Structure
Choose the output columns:

Input plus Output - The input columns are included in the output.

Output replaces Input - The output columns are the same as the input, with the output structures replacing the input column selected

Output only - Only Output structures

Select properties to calculate
Select the properties to be calculated

Input Ports

Icon
Molecules in Maestro or SD format

Output Ports

Icon
Molecules with added properties in Maestro or SD format plus data columns

Views

Std output/error of Molecular Properties
Std output/error of Molecular Properties

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 4.2
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