Missing Studio-179 Examples

[RafiBrent]

Thanks for this really interesting work!

I noticed that there only appear to be 170 sdf files in the studio-179 directory. Would it be possible to post the last 9 examples when you get a chance? Also, for all of the studio-179 examples that have CCD codes, it would be amazing to have those assemblied somewhere as well.

Thanks in advance for your help with this!

[jarridrb]

Hey Rafi,

Thanks for reaching out about this! The 170 files actually does comprise the entire Studio-179 benchmark as the remaining 9 examples are multi-ligand test cases which are combinations of two sdf files in the set of 170 sdfs (see the red part I outlined in the figure below). I'll add some extra documentation to make this more clear!

Jarrid

[RafiBrent]

I see, that makes sense -- thanks so much for the clarification!

In terms of the CCD codes, would it be possible to post those somewhere as well?