OEColorForceField

class OEColorForceField

Defines chemical feature types and their interaction rules for color overlap calculations.

Constructors

OEColorForceField() -> OEColorForceField
OEColorForceField(rhs: OEColorForceField) -> OEColorForceField
OEColorForceField(impl: OEColorForceFieldImpl) -> OEColorForceField

Default and copy constructors.

AddColorer

AddColorer(type: int, smarts: str) -> bool

AddInteraction

AddInteraction(type1: int, type2: int, interaction_type: str,
               weight: float, range: float) -> bool

AddType

AddType(name: str) -> int

Clear

Clear() -> None

ClearInteractions

ClearInteractions() -> None

GetTitle

GetTitle() -> str

GetType

GetType(k: str) -> int

GetTypeName

GetTypeName(type: int) -> str

GetTypes

GetTypes() -> Iterable[int]

Init

Init(cffType: int) -> bool
Init(ifs: oeistream, verbose: bool = False) -> bool
Init(filename: str, verbose: bool = False) -> bool

Ready

Ready() -> bool

SetTitle

SetTitle(title: str) -> bool

Write

Write(os: oeostream) -> bool