OEFragBuilderOptions¶

Attention

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.

See also

Code Examples

Making Fragment Library example

The OEFragBuilderOptions class defines the following public methods:

GetMacroCycOptions and SetMacroCycOptions
GetNonRingOptions and SetNonRingOptions
GetRingOptions and SetRingOptions

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

OEFragBuilderMode namespace

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

OEFragOptions class

SetNonRingOptions¶

void SetNonRingOptions(const OEFragOptions&)

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

See also

OEFragOptions class

SetRingOptions¶

void SetRingOptions(const OERingFragOptions&)

Sets options related to building ring fragments.

See also

OERingFragOptions class