OESimpleAppOptions

Attention

This is a preliminary API 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 an input reader file and an output 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 std::string& name,
    const unsigned inFileType, const unsigned outFileType);
OESimpleAppOptions(const std::string& name,
    const std::string& inFileExt, const unsigned outFileType);
OESimpleAppOptions(const std::string& name,
    const unsigned inFileType, const std::string& outFileExt);
OESimpleAppOptions(const std::string& name,
    const std::string& inFileExt, const std::string& outFileExt);
OESimpleAppOptions(const OESystem::OEOptions& opts, const std::string& name,
    const unsigned inFileType, const unsigned outFileType);
OESimpleAppOptions(const OESystem::OEOptions& opts, const std::string& name,
    const std::string& inFileExt, const unsigned outFileType);
OESimpleAppOptions(const OESystem::OEOptions& opts, const std::string& name,
    const unsigned inFileType, const std::string& outFileExt);
OESimpleAppOptions(const OESystem::OEOptions& opts, const std::string& name,
    const std::string& inFileExt, const std::string& outFileExt);
OESimpleAppOptions(const OESystem::OEOptions& opts, const std::string& name,
    const unsigned inFileType);
OESimpleAppOptions(const OESystem::OEOptions& opts, const std::string& name,
    const std::string& inFileExt);
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, where applicable, and the name represents the name of the application. The inFileType and outFileType refers to the input and output file types. The file types can be specified using constants as defined in the OEFileStringType namespace, or using a string value. Variation of constructors that does not require an output file can be used when an output is not desired in an application.

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