periodic_descriptors_driver.py Command Help

Command: $SCHRODINGER/run periodic_descriptors_gui_dir/periodic_descriptors_driver.py

usage: $SCHRODINGER/run periodic_descriptors_gui_dir/periodic_descriptors_driver.py
       [-h] [-write_sdf] [-element ATOMIC_SYMBOL,ATOMIC_SYMBOL]
       [-cutoff CUTOFF] [-intercalation_features]
       [-matminer_feature MATMINER_FEATURE [MATMINER_FEATURE ...]] [-soap_3d]
       [-pca_data PCA_DATA] [-soap_elements SOAP_ELEMENTS] [-num_pcs NUM_PCS]
       [-seed SEED] [-HOST <hostname>]
       input_file

Driver to assign ML descriptors to periodic systems. Copyright Schrodinger,
LLC. All rights reserved.

positional arguments:
  input_file            Input file.

options:
  -h, -help             Show this help message and exit.
  -write_sdf            Write SDF file, besides MAE output file. (default:
                        False)
  -element ATOMIC_SYMBOL,ATOMIC_SYMBOL
                        Atomic symbol of the element to be considered cation
                        for the intercalation descriptors. If a list is
                        provided, one element will be picked per structure,
                        based on the list order. (default: Li)
  -cutoff CUTOFF        The cutoff for intercalation descriptors (in
                        Angstrom). (default: 4.0)
  -intercalation_features
                        Request intercalation descriptors. (default: False)
  -matminer_feature MATMINER_FEATURE [MATMINER_FEATURE ...]
                        Matminer features to compute. Available options are:
                        element, oxidation_states, density. If nothing is
                        provided, all the features will be computed. (default:
                        None)
  -soap_3d              Generate 3D-based SOAP descriptors with dimensionality
                        reduction via PCA (default: False)
  -pca_data PCA_DATA    Path to PCA data file. (default: None)
  -soap_elements SOAP_ELEMENTS
                        Comma-separated list of elements to use as species for
                        SOAP descriptors. (default: None)
  -num_pcs NUM_PCS      Number of principal components for PCA of 3D SOAP
                        descriptors. (default: 2)
  -seed SEED            Seed for random number generator. (default: 1234)

Job Control Options:
  -HOST <hostname>      Run job remotely on the indicated host entry.
                        (default: localhost)