Package AutoDockTools :: Package Utilities24 :: Module pdbqs_to_pdbqt

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Module pdbqs_to_pdbqt

source code

Functions

[hide private]

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

Variables

[hide private]

charges_to_add = 'gasteiger'

pdbqs_filename = None

verbose = None

pdbqt_filename = None

preserve_charge_types = ''

mols = Read(pdbqs_filename)

mol = mols [0]

AD4_typer = AutoDock4_AtomTyper(set_aromatic_carbons= False)

preserved = {}

preserved_types = preserve_charge_types.split(',')

writer = PdbqtWriter()

fptr = open(pdbqt_filename, 'w')

ctr = 0

Function Details

[hide private]

usage()

source code

Print helpful, accurate usage statement to stdout.

Variables Details

[hide private]

charges_to_add

None

Value:

'gasteiger'

pdbqs_filename

None

Value:

None

verbose

None

Value:

None

pdbqt_filename

None

Value:

None

preserve_charge_types

None

Value:

''

mols

None

Value:

Read(pdbqs_filename)

mol

None

Value:

mols [0]

AD4_typer

None

Value:

AutoDock4_AtomTyper(set_aromatic_carbons= False)

preserved

None

Value:

{}

preserved_types

None

Value:

preserve_charge_types.split(',')

writer

None

Value:

PdbqtWriter()

fptr

None

Value:

open(pdbqt_filename, 'w')

ctr

None

Value: