OERingFragOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2019.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

class OERingFragOptions : public OEFragOptions

This class provides an interface to setup options required for generating coordinates for ring fragments. A fragment is a building block that is used for initial 3D structure generation of molecules.

See also

The following methods are publicly inherited from OEFragOptions:
The OERingFragOptions class defines the following public methods:

Constructors

OERingFragOptions()
OERingFragOptions(const OERingFragOptions &)

Default and copy constructors.

operator=

OERingFragOptions &operator=(const OERingFragOptions &)

Assignment operator.

GetStartFactor

unsigned int GetStartFactor() const

See SetStartFactor method.

SetStartFactor

void SetStartFactor(const unsigned int)

Sets a multiplicative factor that determines how many starts are to be used for generating a ring fragment coordinates. Default: 2.