matsci_ml_prediction_driver.py Command Help

Command: $SCHRODINGER/run matsci_ml_prediction_gui_dir/matsci_ml_prediction_driver.py

usage: $SCHRODINGER/run matsci_ml_prediction_gui_dir/matsci_ml_prediction_driver.py
       [-h]
       [-density_predict | -oxidation_potential_predict | -reduction_potential_predict | -tg_predict | -dk_predict | -df_predict | -semi_organic_bp_predict | -semi_organic_vp_predict | -semi_organometal_bp_predict | -viscosity_predict | -melting_point_predict | -absorption_lmax_predict | -absorption_fwhm_predict | -extinction_predict | -emission_lmax_predict | -emission_fwhm_predict | -emission_lifetime_predict | -plqy_predict | -aqua_solubility_predict | -de_s1_t1_gap_predict | -triplet_reorg_predict | -non_aqua_solubility_predict | -electron_reorg_predict | -hole_reorg_predict | -triplet_energy_predict | -scaled_homo_predict | -scaled_lumo_predict]
       [-solvent SMILES] [-press PRESS] [-temp TEMP] [-frequency FREQUENCY]
       [-inv_additional_feature] [-log_additional_feature]
       [-model_dir MODEL_DIR] [-input_file INPUT_FILE] [-HOST <hostname>] [-D]
       [-VIEWNAME <viewname>] [-JOBNAME JOBNAME]

Predict material properties with pre-existing machine learning models
Copyright Schrodinger, LLC. All rights reserved.

options:
  -h, -help             Show this help message and exit.
  -density_predict      Predict density. (default: False)
  -oxidation_potential_predict
                        Predict oxidation potential. (default: False)
  -reduction_potential_predict
                        Predict reduction potential. (default: False)
  -tg_predict           Predict polymer glass transition temperature.
                        (default: False)
  -dk_predict           Predict dielectric constant. (default: False)
  -df_predict           Predict dielectric loss. (default: False)
  -semi_organic_bp_predict
                        Predict boiling point. (default: False)
  -semi_organic_vp_predict
                        Predict vapor pressure. (default: False)
  -semi_organometal_bp_predict
                        Predict boiling point. (default: False)
  -viscosity_predict    Predict viscosity. (default: False)
  -melting_point_predict
                        Predict melting point. (default: False)
  -absorption_lmax_predict
                        Predict absorption peak position. (default: False)
  -absorption_fwhm_predict
                        Predict absorption bandwidth. (default: False)
  -extinction_predict   Predict extinction coefficient. (default: False)
  -emission_lmax_predict
                        Predict emission peak position. (default: False)
  -emission_fwhm_predict
                        Predict emission bandwidth. (default: False)
  -emission_lifetime_predict
                        Predict emission lifetime. (default: False)
  -plqy_predict         Predict photoluminescence quantum yield. (default:
                        False)
  -aqua_solubility_predict
                        Predict aqueous solubility. (default: False)
  -de_s1_t1_gap_predict
                        Predict singlet-triplet energy gap. (default: False)
  -triplet_reorg_predict
                        Predict triplet reorganization energy. (default:
                        False)
  -non_aqua_solubility_predict
                        Predict non-aqueous solubility. (default: False)
  -electron_reorg_predict
                        Predict electron reorganization energy. (default:
                        False)
  -hole_reorg_predict   Predict hole reorganization energy. (default: False)
  -triplet_energy_predict
                        Predict triplet energy (e(s0t1)). (default: False)
  -scaled_homo_predict  Predict scaled homo. (default: False)
  -scaled_lumo_predict  Predict scaled lumo. (default: False)
  -solvent SMILES       The SMILES string of the solvent for optoelectronic
                        property models. If not provided, predictions will be
                        made for a pure thin film. Optoelectronic property
                        models are selected with the following flags:
                        -absorption_lmax_predict, -absorption_fwhm_predict,
                        -extinction_predict, -emission_lmax_predict,
                        -emission_fwhm_predict, -emission_lifetime_predict,
                        -plqy_predict, -non_aqua_solubility_predict. (default:
                        None)
  -press PRESS          Input pressure (in Torr) for the boiling point
                        prediction. (default: 1.0)
  -temp TEMP            Input temperature (in K) for the boiling point
                        prediction (default: 300)
  -frequency FREQUENCY  Frequency (in Hz) for the dielectric constant and
                        dissipation factor prediction (default: 100)
  -inv_additional_feature
                        Use the inverse of the additional feature. (default:
                        False)
  -log_additional_feature
                        Use the log of the additional feature. (default:
                        False)
  -model_dir MODEL_DIR  Model file to use for prediction. (default: None)
  -input_file INPUT_FILE
                        Input file (default: None)

Job Control Options:
  -HOST <hostname>      Run job remotely on the indicated host entry.
                        (default: localhost)
  -D, -DEBUG            Show details of Job Control operation. (default:
                        False)
  -VIEWNAME <viewname>  Specifies viewname used in job filtering in maestro.
                        (default: False)
  -JOBNAME JOBNAME      Provide an explicit name for the job. (default: None)