NodeAutoQSAR Predict

Source

Choose structures to make predictions for and the model to apply. When the job finishes, the structures with the predicted values are incorporated into the project.

Backend implementation

$SCHRODINGER/utilities/autoqsar
autoqsar_gui.py is used to configure this node

Input Ports

  1. Port Type: Data
    QSAR models in qzip format
  2. Port Type: Data
    Ligands in Maestro or Sdf format

Output Ports

  1. Port Type: Data
    Ligands in Maestro or Sdf format