Meeko
Implementation for receptor preparation using Meeko pre-docking.
Meeko(input_file, output_basename, config_obj)
¶
Class to handle receptor preparation using Meeko.
Initialize Meeko with a given configuration object.
| PARAMETER | DESCRIPTION |
|---|---|
input_file
|
Path to the input receptor file (PQR from PDB2PQR).
|
output_basename
|
Basename used for the generated receptor files. if None, defaults to same as input file without extension.
|
config_obj
|
Configuration object for mk_prepare_receptor.
|
config = config_obj
¶
input_file = os.path.abspath(input_file)
¶
output_basename = os.path.splitext(self.input_file)[0]
¶
pdbqt_file
¶
Path to the rigid PDBQT that mk_prepare_receptor writes.
run()
¶
Run the Meeko receptor preparation process.
| RETURNS | DESCRIPTION |
|---|---|
str
|
Path to the generated PDBQT file. |