mof_builder_driver.py Command Help

Command: $SCHRODINGER/run mof_builder_gui_dir/mof_builder_driver.py

usage: $SCHRODINGER/run mof_builder_gui_dir/mof_builder_driver.py
       [-h] [-metal_sbus METAL_SBU METAL_SBU [METAL_SBU METAL_SBU ...]]
       [-max_atoms MAX_ATOMS] [-max_structures MAX_STRUCTURES] [-do_product]
       [-forcefield FORCE_FIELD]
       ligands_file

Metal-organic frameworks (MOFs) enumeration backend. Copyright Schrodinger,
LLC. All rights reserved.

positional arguments:
  ligands_file          Structure file with ligands.

options:
  -h, -help             Show this help message and exit.
  -metal_sbus METAL_SBU METAL_SBU [METAL_SBU METAL_SBU ...]
                        List of metal building units. Choices are: Zn2(COO)4,
                        Cu2(COO)4, Zn4O(COO)6, Zr6O8(COO)12. (default:
                        ['Zn2(COO)4'])
  -max_atoms MAX_ATOMS  Maximum number of atoms in the super cell. (default:
                        1000)
  -max_structures MAX_STRUCTURES
                        Maximum number of output structures. (default: 100)
  -do_product           If set, enumeration will iterate over ligands
                        combinations (default: False)
  -forcefield FORCE_FIELD
                        Force field to use in cleanup. Valid force fields are
                        OPLS_2005, S-OPLS and SPFF (default: None)