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Maestro Molecular Properties

Schrödinger extension for KNIME Workbench version 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


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

Molecules in Maestro or SD format

Output Ports

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


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

Best Friends (Incoming)

Best Friends (Outgoing)



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