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why there is no example for design binder for protein complex

Open MaoSihong opened this issue 2 years ago • 3 comments

I got error with paras like this, i wonder if it is a incompatible problem that i try to design binder for more than one molecule? ['contigmap.contigs=[C/0 F/0 100-120]', 'ppi.hotspot_res=[C80,C82,C86,C87,C90,C92,C93,E128,C138,C185,C187]', 'denoiser.noise_scale_ca=0', 'denoiser.noise_scale_frame=0' Traceback (most recent call last): File "/Share/app/RFdiffusion/scripts/run_inference.py", line 194, in main() File "/Share/app/miniconda3.9/envs/SE3nv/lib/python3.9/site-packages/hydra/main.py", line 94, in decorated_main _run_hydra( File "/Share/app/miniconda3.9/envs/SE3nv/lib/python3.9/site-packages/hydra/_internal/utils.py", line 394, in _run_hydra _run_app( File "/Share/app/miniconda3.9/envs/SE3nv/lib/python3.9/site-packages/hydra/_internal/utils.py", line 457, in _run_app run_and_report( File "/Share/app/miniconda3.9/envs/SE3nv/lib/python3.9/site-packages/hydra/_internal/utils.py", line 223, in run_and_report raise ex File "/Share/app/miniconda3.9/envs/SE3nv/lib/python3.9/site-packages/hydra/_internal/utils.py", line 220, in run_and_report return func() File "/Share/app/miniconda3.9/envs/SE3nv/lib/python3.9/site-packages/hydra/_internal/utils.py", line 458, in lambda: hydra.run( File "/Share/app/miniconda3.9/envs/SE3nv/lib/python3.9/site-packages/hydra/_internal/hydra.py", line 132, in run _ = ret.return_value File "/Share/app/miniconda3.9/envs/SE3nv/lib/python3.9/site-packages/hydra/core/utils.py", line 260, in return_value raise self._return_value File "/Share/app/miniconda3.9/envs/SE3nv/lib/python3.9/site-packages/hydra/core/utils.py", line 186, in run_job ret.return_value = task_function(task_cfg) File "/Share/app/RFdiffusion/scripts/run_inference.py", line 84, in main x_init, seq_init = sampler.sample_init() File "/Share/app/RFdiffusion/rfdiffusion/inference/model_runners.py", line 278, in sample_init self.contig_map = self.construct_contig(self.target_feats) File "/Share/app/RFdiffusion/rfdiffusion/inference/model_runners.py", line 240, in construct_contig return ContigMap(target_feats, **self.contig_conf) File "/Share/app/RFdiffusion/rfdiffusion/contigs.py", line 78, in init ) = self.expand_sampled_mask() File "/Share/app/RFdiffusion/rfdiffusion/contigs.py", line 225, in expand_sampled_mask int(subcon.split("-")[0][1:]), int(subcon.split("-")[1]) + 1 ValueError: invalid literal for int() with base 10: ''

MaoSihong avatar Apr 27 '23 09:04 MaoSihong

Maybe a typo? You provide chains C and F, but in hotspots (E128), you want to bind to E.

KoubaPetr avatar Apr 27 '23 12:04 KoubaPetr

也许是错字?你提供链 C 和 F,但在热点(E128)中,你想绑定到 E。

huhhhh, forgive me. i tried again with consistent assignment for hotspots but still got same error~ image

MaoSihong avatar Apr 27 '23 12:04 MaoSihong

i follow the trace back, noticing that i should always assign the residue idx for exist chain to avoid invalid int(subcon.split("-")[0][1:]), further i'd have to modify the code here: image image in model_runners.py to make consistent tensor dtype. hope to help with better code and friendly usage! good luck!

MaoSihong avatar Apr 28 '23 06:04 MaoSihong