OESimpleAppOptions

Attention

This is a preliminary API until Spring 2021 and may be improved based on user feedback. It is currently available in C++ and Python.

class OESimpleAppOptions : public OESystem::OEOptions

The OESimpleAppOptions represents a simple options class, representing a simple applications interface with a molecule reader file and a molecule writer file.

See also

• OEOptions class

Code Examples

• Generating Conformers example
• Generating Densely Sampled Conformers example
• Generating Stereoisomers example
• Generating Torsion Driven Conformation Examples example
• Fragment Library generation Examples example
• Macrocycle Examples example

The OESimpleAppOptions class defines the following public methods:

• GetInFile and SetInFile
• GetOutFile and SetOutFile

Constructors

OESimpleAppOptions(const OESystem::OEOptions& opts, const std::string& name,
   const bool reader3D = false, const bool writer3D = false)
OESimpleAppOptions(const OESimpleAppOptions &)

Default and copy constructors.

The opts represents the sub-options that should be wrapped to extend this options to generate the API for the intended application, the name represents the name of the application, and the reader3D and writer3D refers to if the corresponding molecule file formats should require to be of 3D type.

operator=

OESimpleAppOptions &operator=(const OESimpleAppOptions &)

Assignment operator.

GetInFile

std::string GetInFile() const

See SetInFile method.

GetOutFile

std::string GetOutFile() const

See SetOutFile method.

SetInFile

bool SetInFile(const std::string) const

Sets name of the input file for the application. Default: None

SetOutFile

bool SetOutFile(const std::string) const

Sets name of the output file for the application. Default: None