Package AutoDockTools :: Package Utilities24 :: Module summarize_results

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Module summarize_results

source code

Functions

[hide private]

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

Variables

[hide private]

directory = None

rms_tolerance = 1.0

verbose = None

receptor_filename = ""

print_best_only = False

build_hydrogen_bonds = False

append_to_outputfile = False

report_energy_breakdown = False

outputfilename = outputfilename+ '_'+ str(rms_tolerance)

dlg_list = glob.glob(directory+ '/*.dlg')

d = Docking()

coords = d.ligMol.allAtoms.coords [:]

receptor = Read(receptor_filename) [0]

hbondBuilder = HydrogenBondBuilder()

ms = MolecularSystem()

ad305scorer = AutoDock305Scorer()

mode = 'a'

fptr = open(outputfilename, mode)

clust0 = d.clusterer.clustering_dict [rms_tolerance] [0]

c = clust0 [0]

score_list = ad305scorer.get_score_per_term()

atDict = hbondBuilder.build(receptor.allAtoms, d.ligMol.allAt...

num_hbonds = len(atDict)

ostr = ostr+ "\n"

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

receptor_filename

None

Value:

""

print_best_only

None

Value:

False

build_hydrogen_bonds

None

Value:

False

append_to_outputfile

None

Value:

False

report_energy_breakdown

None

Value:

False

outputfilename

None

Value:

outputfilename+ '_'+ str(rms_tolerance)

dlg_list

None

Value:

glob.glob(directory+ '/*.dlg')

d

None

Value:

Docking()

coords

None

Value:

d.ligMol.allAtoms.coords [:]

receptor

None

Value:

Read(receptor_filename) [0]

hbondBuilder

None

Value:

HydrogenBondBuilder()

ms

None

Value:

MolecularSystem()

ad305scorer

None

Value:

AutoDock305Scorer()

mode

None

Value:

'a'

fptr

None

Value:

open(outputfilename, mode)

clust0

None

Value:

d.clusterer.clustering_dict [rms_tolerance] [0]

c

None

Value:

clust0 [0]

score_list

None

Value:

ad305scorer.get_score_per_term()

atDict

None

Value:

hbondBuilder.build(receptor.allAtoms, d.ligMol.allAtoms)

num_hbonds

None

Value:

len(atDict)

ostr

None

Value:

ostr+ "\n"