I am working on a SAR-type workflow, first calculating the MCS of a set of structures (using RDKit MCS) which should then serve as a core for the RDKit R-Group Decomposition.
Now the idea was to build in an extra editing step for the user to be able to check and modify the structure. For this, I passed a variable to Marvin Sketch, defining the structure (as SMARTS string). The hope was that the Sketcher would display the variable-input structure and would allow manual editing/modifying before passing it on to the R-Group node. However, if I look into the Sketcher, I don’t see the structure displayed for potential editing.
Was the Sketcher even built to accomodate this? Or would defining the structure by a variable automatically mean the editor is overruled completely?
Any thoughts would be appreciated.