Bringing back decorations

[MAGaoFer]

Greetings.

I've been using molSimplify for a long time, and I find it very useful for my workflows. Specifically, the decoration system was extremely useful, as I could skip the generation of thousands of ligands, and instead decorate a handful of them.

I think it would be great to have this feature back in molSimplify 2.0, as it was in 1.8. I know it can be still done via legacy output, but it would be great to have it included in the new workflow, to benefit from the new code.

[jkpjkpjkp]

Hi MAGaoFer,
Can you please provide a minimal working example of its usage in your workflow? I'm studying this codebase and it looks like a good first issue for me!

[MAGaoFer]

Sure! Here's an input example:

-core ir
-geometry oct
-coord 6
-lig logvos_h_in,oxo,phen
-ligocc 1,1,2
-spin 1
-oxstate 3
-ff MMFF94
-ffoption a
-decoration_index 68
-decoration pyrazol
-rundir conf_36074704/
-skipANN true

Where "logvos_h_in" is a personal ligand and "oxo" is an oxide. I think "phen" is already in the ligand database. Does this work for you?