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Structure Filter

Canvas Nodes version 4.1.11.201802140058 by Schrödinger

Filter a list of target molecules using a user-defined file containing SMILES queries and minimum and maximum number of times a query should be matched.

Backend implementation

utilities/canvasSearch
canvasSearch is used to implement this node.

Options

Column in first input containing molecules
Column of target molecules.
Column in first input containing title for smiles
If the first column is Smiles, then this selects the string or integer column which represents the molecule titles.
Select a smiles/smart filter file
User supplied rule file to use. The file must be of the following format: Each line contains one SMARTS/SMILES string, followed by the minimum and maximum number of allowed counts and optional comment surrounded by double-quotes.
Filter file delimiter
Delimiter used to separate each field in filter file.
Maximum number of violations allowed
Maximum number of violations allowed for the rules. By default, this is set to 0.
Output type that contains matches
Type of the first output: Smiles (default), Maestro, or Sd
Output type that contains non-matches
Type of the second output: Smiles (default), Maestro, or Sd

Input Ports

Target molecules in Smiles (default), Maestro, or Sd format

Output Ports

Target molecules that passed the filter in Smiles (default), Maestro, or Sd format
Target molecules filtered out in smiles, Maestro, or Sd format

Views

Std output/error of Structure Filter
Std output/error of Structure Filter

Workflows

Update Site

To use this node in KNIME, install Canvas Nodes from the following update site:

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