opened
davidlmobley
username_0
Once we've got the last of the guests up, let's use a script to make standard sdf/mol2 files for all of the guests from the SMILES strings so everything will be uniform and constructed with the same toolkits.
Once all source files for guests are up, construct standard mol2/sdf files
issue
created
bergazin
username_1
Trimertrip guests in PDB, SDF and MOL2 file format added here (includes the notebook to generate them) https://github.com/MobleyLab/SAMPL7/tree/username_1/host_guest/Isaacs_clip/host_guest
comment
created
bergazin
username_1
Should I close this? @username_0
comment
created
davidlmobley
username_0
@username_1 we don't yet have mol2/sdf files for the cyclodextrin case (though I believe these overlap with the other cases and perhaps can be copied in from there).
comment
created
bergazin
username_1
Just made a PR that adds additional input files for the cyclodextrin challenge: https://github.com/MobleyLab/SAMPL7/pull/23#issue-299139482
comment
closed
davidlmobley
username_0
issue
created
davidlmobley
username_0
Closed by #23
comment