OEWrite2DRingDictionaryReportΒΆ

bool OEWrite2DRingDictionaryReport(const std::string &filename,
                                   const OEChem::OE2DRingDictionary &ringdict,
                                   const OEReportOptions &opts)

bool OEWrite2DRingDictionaryReport(OEPlatform::oeostream &os,
                                   const std::string &extension,
                                   const OEChem::OE2DRingDictionary &ringdict,
                                   const OEReportOptions &opts)

Writes a report of the 2D ring layouts stored in the given ring dictionary. See example in Table Example of ring dictionary report.

filename
The filename into which the report is written. The file extension determines the type of the multi-page image.
os
The stream into which the report is written.
ext
The extension which determine the type of the multi-page report.
ringdict
The OE2DRingDictionary object that stores ring 2D layouts that can be used to plug into the 2D coordinate generation system.
opts
The OEReportOptions object that determines the layout of the pages of the report.

The report depicts each ring systems stored in the ring dictionary.

  • The string at the top is the canonical isomeric SMILES that is used as the identifier for the given ring system.
  • The larger depiction on the left shows the user-defined layout of the ring system
  • The smaller depiction on the right illustrates the default layout of the ring system i.e. when the 2D coordinates are generated by OEChem TK without utilizing the given user-defined ring dictionary.
    • The blue box indicates that OEChem TK has already have a built-in layout for the given ring system.
    • The pink box indicates that the layout of that ring system would be generated on the fly by default without utilizing any built-in templates.
  • There are cases when cis/trans bonds are marked on the macro-cycles depicted inside the blue/pink boxes. These annotations indicate potential depiction problem in OEChem TK.
Example of ring dictionary report (The pages are reduced here for visualization convenience)
cover page page 1 page 2
../../_images/rtd-example-report-1.png ../../_images/rtd-example-report-2.png ../../_images/rtd-example-report-3.png

See also