schrodinger.infra.fast3d module

Fast3D wrappers

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

Bases: object

FROZEN_ATOMS_PROPERTY_NAME = 's_f3d_frozen_atoms'
appendRepository()
autoIncreaseThreshold()
static dataDir()
static defaultCustomRepository()
static defaultRepositories()
disableDuplicatesElimination()
invertNitrogens()
static isFragmentLibraryFile()
partition()
run()
setDesiredNumberOfConformers()
stereo()
thisown

The membership flag

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

Bases: object

appendRule()
generalize()
thisown

The membership flag

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

Bases: schrodinger.infra.fast3d.Volumizer

thisown

The membership flag

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

Bases: object

advance()
copy()
decr()
distance()
equal()
incr()
next()
previous()
thisown

The membership flag

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

Bases: object

static defaultConfig()
dielectricConstant()
ffldVersion()
static newForMaestro()
run()
skipCM1A()
thisown

The membership flag

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

Bases: object

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()
thisown

The membership flag