schrodinger.infra.fast3d module

Fast3D wrappers

schrodinger.infra.fast3d.new_instancemethod(func, inst, cls)

class schrodinger.infra.fast3d.SwigPyIterator(*args, **kwargs)

Bases: object

thisown

The membership flag

advance()

copy()

decr()

distance()

equal()

incr()

next()

previous()

value()

class schrodinger.infra.fast3d.intvector(*args)

Bases: object

thisown

The membership flag

append()

assign()

back()

begin()

capacity()

clear()

empty()

end()

erase()

front()

get_allocator()

insert()

iterator()

pop()

pop_back()

push_back()

rbegin()

rend()

reserve()

resize()

size()

swap()

class schrodinger.infra.fast3d.stringvector(*args)

Bases: object

thisown

The membership flag

append()

assign()

back()

begin()

capacity()

clear()

empty()

end()

erase()

front()

get_allocator()

insert()

iterator()

pop()

pop_back()

push_back()

rbegin()

rend()

reserve()

resize()

size()

swap()

class schrodinger.infra.fast3d.Engine(*args)

Bases: object

thisown

The membership flag

static dataDir()

static isFragmentLibraryFile()

static defaultRepositories()

static defaultCustomRepository()

FROZEN_ATOMS_PROPERTY_NAME = 's_f3d_frozen_atoms'

appendRepository()

autoIncreaseThreshold()

disableDuplicatesElimination()

invertNitrogens()

partition()

run()

setDesiredNumberOfConformers()

stereo()

class schrodinger.infra.fast3d.SingleConformerEngine(*args)

Bases: object

thisown

The membership flag

run()

stereo()

class schrodinger.infra.fast3d.Volumizer(*args)

Bases: object

thisown

The membership flag

static defaultConfig()

static newForMaestro()

dielectricConstant()

ffldVersion()

run()

skipCM1A()

class schrodinger.infra.fast3d.LigPrep3Volumizer(*args)

Bases: schrodinger.infra.fast3d.Volumizer

thisown

The membership flag

class schrodinger.infra.fast3d.Generalizer(addBuiltinRules: bool = True)

Bases: object

appendRule()

generalize()

thisown

The membership flag