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Canvas Molecular Descriptors

Schrödinger extension for KNIME Workbench version 20.3.139.202008121324 by Schrödinger

Calculates molecular descriptors.

Backend implementation

utilities/canvasMolDescriptors
canvasMolDescriptors is used to implement this node.

Options

Output Column Structure
Choose the output columns:

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

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

Output only - Only Output structures

Molecular weight
Atomic logP
Counts hydrogen bond acceptors
Counts hydrogen bond donors
Number of Rotatable Bonds
Polar Surface Area
Electrotopological states
Molar Refractivity
Miller polarizability
Molconn-Z Estate Key
The presence or absence of each Estate atom type inside a given molecule (88 columns).
Molconn-Z Estate Count
The count of each Estate atom type (88 columns).
Molconn-Z Estate Sum
The total sum of each Estate atom type according to the speed of perturbation and neighboring bonds considered.
Molconn-Z Estate Average
Calculate the average of each Estate atom type (sum/count) based on the speed of perturbation and neighboring bonds considered.
How fast the perturbation falls
Only neighboring atoms within # bonds are considered
By default, all neighboring atoms are taken into account.
Output Type
Output Type
Valid types:
  • CSV (default)
  • Sd
  • Maestro

Input Ports

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Input Molecules in Maestro, SMILES or SD format

Output Ports

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All calculated Molecular Descriptors
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molecules failed to generate molecular descriptors

Views

Std output/error of Molecular Descriptors
Std output/error of Molecular Descriptors

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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Developers

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