Chemistry editor: replacement?

Features
#1

Hi,
is it possible to replace the current editor with a more advanced and better-looking one (Chemaxon MarvinJS)?

  • parameters for R-group
  • advanced search capabilities (dummy atoms, [N,C,O], etc)
  • specific stereochemistry

I suppose all of those functionality linked to chemoinf capabilities, but in majority of the cases searches are transferable to SMARTS that easy to reuse.

#2

Hi @vchupakhin,

Thank you for the question! Indeed, Datagrok allows to connect other sketchers through plugins. This extensibility is already in place on our public instance and current docker images, though it isn’t fully completed yet. The default sketcher is OpenChemLib, implemented here. If a SMARTS-aware sketcher is used, its input will be used for substructure filtering and other operations.

I will provide you with more info and support on the subject a bit later.

#3

Would it be possible to provide an example?