OEExtractRingTemplateOptions

class OEExtractRingTemplateOptions

This class represents OEExtractRingTemplateOptions that stores the parameters that are used when extracting ring templates from molecules with 2D coordinates.

../../_images/OEExtractRingTemplates_Default.png

Example of extracting ring templates with default parameters

See also

Constructors

OEExtractRingTemplateOptions()

Default constructor.

OEExtractRingTemplateOptions(const OEExtractRingTemplateOptions &rhs)

Copy constructor.

operator=

OEExtractRingTemplateOptions &operator=(const OEExtractRingTemplateOptions &rhs)

Assignment operator.

GetRetainBondStereo

bool GetRetainBondStereo() const

Returns whether the cis/trans bond stereo configurations are kept in macro-cycles when extracting ring systems.

GetRetainExistingTemplates

bool GetRetainExistingTemplates() const

Returns whether to return or ignore ring templates that have been already exist in the 2D coordinate generation system of OEChem.

SetRetainBondStereo

void SetRetainBondStereo(bool retain)

Sets whether the cis/trans bond stereo configurations are kept in macro-cycles when extracting ring systems. By default, the bond stereo configurations in macro-cycles are retained.

../../_images/OEExtractRingTemplates_RemoveBondStereo.png

Example of extracting ring templates with removing bond stereo configurations

SetRetainExistingTemplates

void SetRetainExistingTemplates(bool retain)

Sets whether to return or ignore ring templates that have been already exist in the 2D coordinate generation system of OEChem. By default, the existing ring templates are ignored.

../../_images/OEExtractRingTemplates_RetainExistingTemplates.png

Example of extracting ring templates with keeping existing ring templates