OEELFCharges

class OEELFCharges : public OEChargeEngineBase

Charge engine input to OEAssignCharges to assign charges with the user-specified charge engine using the electrostatically least-interacting functional group (ELF) technique.

The input must be a 3D multi-conformer molecule and conform to the requirements of the specified charge engine. Graph-based charge engines are not appropriate for use with ELF because they do not take 3D conformation into account.

The following methods are publicly inherited from OEChargeEngineBase:

operator!=

GetName

SetRepairRequestedHint

operator==

GetRepairRequestedHint

TransferCharge

CheckCharges

GetRequirements

CreateCopy

IsValid

GetExpectValidMol

SetExpectValidMol
The following classes derive from this class:

Constructors

OEELFCharges(chargeEngine: OEChargeEngineBase, limit: int = 10,
             percentage: float = 2.0, selectedConfs: bool = False) -> OEELFCharges
OEELFCharges(rhs: OEELFCharges) -> OEELFCharges

Constructor. Parameters also have getter and setter methods.

GetLimit

GetLimit() -> int

Returns the number of diverse conformers to select from the least interacting conformers set.

GetPercentage

GetPercentage() -> float

Returns the percentage of input conformers to select as the electrostatically least-interacting set.

GetReturnSelectedConfs

GetReturnSelectedConfs() -> bool

Returns true if just the selected diverse conformers will be returned. Otherwise all the original conformers are returned.

SetLimit

SetLimit(limit: int) -> None

Sets the number of diverse conformers to select from the least interacting conformers set in the second step of the ELF algorithm.

SetPercentage

SetPercentage(pct: float) -> None

Sets the percentage of input conformers to select as the electrostatically least-interacting set in the first step of the ELF algorithm.

SetReturnSelectedConfs

SetReturnSelectedConfs(selected: bool = True) -> None

Determines whether only the selected diverse conformers will be returned.