baker-laboratory / rf_diffusion_all_atom

Public RFDiffusionAA repo
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How to specify multiple ligands at once? #18

Open chengaoxiang1985 opened 2 months ago

chengaoxiang1985 commented 2 months ago

Thanks for this great job.

The example 7v11.pdb contains two ligands, OQO and CIT. However, ‘inference.ligand=OQO‘ targets only one ligand. How should I specify both at the same time? I have tried several methods without success, including ‘inference.ligand=[OQO CIT]‘.

sherryliu987 commented 1 month ago

I am also wondering this

aliaclarkelsayed commented 1 month ago

I am also curious about this

th2ch-g commented 4 days ago

I could perform with 2 ligands by unifying the residue names of the ligands in a pdb file. The output files contained 2 ligands. But I'm not sure this method is ok or not.