OESmirnoffData

Attention

This API is currently available in C++ and Python.

class OESmirnoffData

The OESmirnoffData class provides an interface to the parameters in the SMIRNOFF force field (see SMIRNOFF).

See also

• OESmirnoffParams class

The class defines the following public methods:

• GetID

• GetSmarts

GetID

const std::string& GetID() const

Returns the unique id for the parameter

GetSmarts

const std::string& GetSmarts() const

Returns the SMARTS pattern for the parameter