Package AutoDockTools :: Package Utilities24 :: Module compute_AutoDock41_score

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Module compute_AutoDock41_score

source code

Functions

[hide private]

check_types(molecule, std_types)

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

Variables

[hide private]

receptorfilename = None

ligandfilename = None

write_file_mode = False

outputfilename = 'AutoDock41_scores.txt'

parameter_library_filename = None

exclude_torsFreeEnergy = False

verbose = None

ad_scorer = AutoDock41Scorer(exclude_torsFreeEnergy= exclude_tor...

supported_types = ad_scorer.supported_types

receptor = Read(receptorfilename) [0]

rec_non_std = non_std_types [0]

ligand = Read(ligandfilename) [0]

non_std_types = check_types(ligand, supported_types)

lig_non_std = non_std_types [0]

mode = 'w'

first = True

optr = open(outputfilename, mode)

tstr = " Receptor Ligand AutoDock4.1Score estat hb vdw dsol...

ms = MolecularSystem()

torsEnrg = ligand.TORSDOF* ad_scorer.tors_weight

score = estat+ hb+ vdw+ dsolv+ torsEnrg

ostr = "%12s%12s % 8.4f % 6.4f % 6.4f % 6.4f % 6.4f % 6.4f\...

Function Details

[hide private]

check_types(molecule, std_types)

source code

None

usage()

source code

Print helpful, accurate usage statement to stdout.

Variables Details

[hide private]

receptorfilename

None

Value:

None

ligandfilename

None

Value:

None

write_file_mode

None

Value:

False

outputfilename

None

Value:

'AutoDock41_scores.txt'

parameter_library_filename

None

Value:

None

exclude_torsFreeEnergy

None

Value:

False

verbose

None

Value:

None

ad_scorer

None

Value:

AutoDock41Scorer(exclude_torsFreeEnergy= exclude_torsFreeEnergy)

supported_types

None

Value:

ad_scorer.supported_types

receptor

None

Value:

Read(receptorfilename) [0]

rec_non_std

None

Value:

non_std_types [0]

ligand

None

Value:

Read(ligandfilename) [0]

non_std_types

None

Value:

check_types(ligand, supported_types)

lig_non_std

None

Value:

non_std_types [0]

mode

None

Value:

'w'

first

None

Value:

True

optr

None

Value:

open(outputfilename, mode)

tstr

None

Value:

"    Receptor      Ligand   AutoDock4.1Score     estat      hb      vd
w   dsolv    tors\n"

ms

None

Value:

MolecularSystem()

torsEnrg

None

Value:

ligand.TORSDOF* ad_scorer.tors_weight

score

None

Value:

estat+ hb+ vdw+ dsolv+ torsEnrg

ostr

None

Value:

"%12s%12s      % 8.4f        % 6.4f % 6.4f % 6.4f % 6.4f % 6.4f\n" %(r
eceptor.name, ligand.name, score, estat, hb, vdw, dsolv, torsEnrg)