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Reaction Based Enumeration

Schrödinger Library Enumeration
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Set up the reaction or reaction sequence. Three methods are available for creating the reaction sequence: PathFinder analysis, which decomposes a structure by looking for reactions to synthesize it; choice of reactions from a library of reactions; and sketching the reaction sequence in the Sketcher.

Backend implementation

$SCHRODINGER/run combinatorial_synthesis.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 Reaction Based Enumeration node is part of this extension:

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