cdk-cxsmiles

Depiction of CxSMILES

This section will contain the Groovy script to do the depiction too, but for now you can use the online CDK Depict tool.

Groovy code

We can also create depictions of CxSMILES with Groovy code, here for a class of lipids:

Script code/CXSMILESDepict.groovy

mol1 = sp.parseSmiles("[H]C\\C=C\\CC(=O)O |Sg:n:1:x:ht,Sg:n:4:y:ht|")
new DepictionGenerator()
  .depict(mol1)
  .writeTo("lipids.svg");

The output looks like this:

SVG depiction of the lipds

References