OEFragBuilderOptions

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 OEFragBuilderOptions

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

Code Examples

The OEFragBuilderOptions class defines the following public methods:

Constructors

OEFragBuilderOptions(const unsigned int mode = OEFragBuilderMode::Default)

The mode parameter defines the fragment build modes from the OEFragBuilderMode namespace. Default: OEFragBuilderMode.Default.

See also

OEFragBuilderOptions(const OEFragBuilderOptions &)

Copy constructor.

operator=

OEFragBuilderOptions &operator=(const OEFragBuilderOptions &)

Assignment operator.

GetMacroCycOptions

      OEFragOptions& GetMacroCycOptions()
const OEFragOptions& GetMacroCycOptions() const

See SetMacroCycOptions method.

GetNonRingOptions

      OEFragOptions& GetNonRingOptions()
const OEFragOptions& GetNonRingOptions() const

See SetNonRingOptions method.

GetRingOptions

      OERingFragOptions& GetRingOptions()
const OERingFragOptions& GetRingOptions() const

See SetRingOptions method.

SetMacroCycOptions

void SetMacroCycOptions(const OEFragOptions&)

Sets options related to building macrocycle fragments.

See also

SetNonRingOptions

void SetNonRingOptions(const OEFragOptions&)

Sets options related to building general fragments that are not rings.

See also

SetRingOptions

void SetRingOptions(const OERingFragOptions&)

Sets options related to building ring fragments.

See also