Package AutoDockTools :: Package Utilities24 :: Module summarize_docking_directory

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Module summarize_docking_directory

source code

Functions

[hide private]

usage()
Print helpful, accurate usage statement to stdout.

Variables

[hide private]

directory = None

rms_tolerance = 1.0

verbose = None

write_to_file = False

output_filename = None

directory_pathname = os.path.abspath(directory)+ "/"

docking_pathname = os.path.dirname(directory_pathname)

docking_name = string.split(docking_pathname, '/') [-1]

output_filepath = os.path.join(docking_pathname, docking_name)+ '-'+ s...

output_fileptr = open(output_filepath, 'w')

dpf_pathname = os.path.join(docking_pathname, docking_name)+ ".dpf"

dpf_filename = os.path.basename(dpf_pathname)

gpf_pathname = os.path.join(docking_pathname, docking_name [9:])+ "...

gpf_filename = os.path.basename(gpf_pathname)

dpo = DockingParameters()

ligand_filename = dpo ["move"] ["value"]

ligand_pathname = os.path.join(docking_pathname, ligand_filename)

gpo = GridParameters()

receptor_filename = gpo ["receptor"] ["value"]

receptor_pathname = os.path.join(docking_pathname, receptor_filename)

dlg_pathname_list = glob.glob(os.path.join(docking_pathname, '*.dlg'))

dpf_ligand = Read(ligand_pathname) [0]

d = Docking()

ol = []

seed = d.clusterer.clustering_dict [rms_tolerance] [0] [0]

oh = {}

fields = ['dlg', 'energy', 'clust_rmsd', 'num_conf_cluster', ...

writer = csv.DictWriter(output_fileptr, fieldnames= fields, r...

Function Details

[hide private]

usage()

source code

Print helpful, accurate usage statement to stdout.

Variables Details

[hide private]

rms_tolerance

None

Value:

1.0

verbose

None

Value:

None

write_to_file

None

Value:

False

output_filename

None

Value:

None

directory_pathname

None

Value:

os.path.abspath(directory)+ "/"

docking_pathname

None

Value:

os.path.dirname(directory_pathname)

docking_name

None

Value:

string.split(docking_pathname, '/') [-1]

output_filepath

None

Value:

os.path.join(docking_pathname, docking_name)+ '-'+ str(rms_tolerance)+
 ".csv"

output_fileptr

None

Value:

open(output_filepath, 'w')

dpf_pathname

None

Value:

os.path.join(docking_pathname, docking_name)+ ".dpf"

dpf_filename

None

Value:

os.path.basename(dpf_pathname)

gpf_pathname

None

Value:

os.path.join(docking_pathname, docking_name [9:])+ ".gpf"

gpf_filename

None

Value:

os.path.basename(gpf_pathname)

dpo

None

Value:

DockingParameters()

ligand_filename

None

Value:

dpo ["move"] ["value"]

ligand_pathname

None

Value:

os.path.join(docking_pathname, ligand_filename)

gpo

None

Value:

GridParameters()

receptor_filename

None

Value:

gpo ["receptor"] ["value"]

receptor_pathname

None

Value:

os.path.join(docking_pathname, receptor_filename)

dlg_pathname_list

None

Value:

glob.glob(os.path.join(docking_pathname, '*.dlg'))

dpf_ligand

None

Value:

Read(ligand_pathname) [0]

d

None

Value:

Docking()

ol

None

Value:

[]

seed

None

Value:

d.clusterer.clustering_dict [rms_tolerance] [0] [0]

oh

None

Value:

{}

fields

None

Value:

['dlg', 'energy', 'clust_rmsd', 'num_conf_cluster', 'cluster_ix', 'num
_clusters', 'rmstol', 'num_conf_docking', 'natoms', 'ntors']

writer

None

Value:

csv.DictWriter(output_fileptr, fieldnames= fields, restval= "@@")