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Bioisostere Replacement

SchrödingerLibrary Enumeration
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Replace functional groups on a set of ligands with the corresponding bioisosteres, generating all single replacements.
Note: In case of no replacements, the input is passed to the output

Backend implementation

$SCHRODINGER/run apply_transformations.py

Node details

Input ports
  1. Type: Table
    Input in Maestro format
    Input in Maestro format
Output ports
  1. Type: Table
    Output in Maestro format
    Output in Maestro format

Extension

The Bioisostere Replacement node is part of this extension:

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Related workflows & nodes

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