NodeReaction Based Enumeration

Source

Backend implementation

$SCHRODINGER/run combinatorial_synthesis.py
Input ports
  1. Input in Maestro format Type: Data
    Input in Maestro format
Output ports
  1. Output in Maestro format Type: Data
    Output in Maestro format
  1. Reaction-based enumeration
    Library Design
    Enumerate structures by substitution of R groups in the reactants and products of a single- or multi-step reaction. It …
    schroedinger > Public > Schrodinger_workflow_examples > Library design > Reaction-based enumeration > Reaction-based enumeration
  2. Library design workshop
    Library Design MacroModel
    Bioisostere and R-group enumeration using custom or predefined isosteres and libraries. Reaction-Based Enumeration to r…
    schroedinger > Public > Schrodinger_workflow_examples > Library design > Library design workshop > Library design workshop