RosettaCommons / RosettaCommons/RFdiffusion
binder design shell script error
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- Dominant language
- Python
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Description
- design_ppi.sh and design_ppi_flexible_peptide.sh
assert any(x is not None for x in (conf.contigmap.inpaint_str_helix, conf.contigmap.inpaint_str_strand, conf.contigmap.inpaint_str_loop))
AssertionError
This means we need to provide these configs in the shell scripts. - design_ppi_flexible_peptide_with_secondarystructure_specification.sh
works. - design_ppi_scaffolded.sh
config error, solved by following #273. - All partial design shell scripts fail to work with same error as in 1.
RFdiffusion/rfdiffusion/inference/model_runners.py", line 745, in init
assert any(x is not None for x in (conf.contigmap.inpaint_str_helix, conf.contigmap.inpaint_str_strand, conf.contigmap.inpaint_str_loop))
I believe scripts in 1 are simple uses for binder design without specifying the secondary structure. But now they don't work as expected. I don't want to change every design to something like 3. Possibly some changes globally affected the parse or some if statements. Please check.
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Research direction
Start by comparing design_ppi.sh, design_ppi_flexible_peptide.sh, the partial-design scripts, and the working design_ppi_flexible_peptide_with_secondarystructure_specification.sh. Then inspect RFdiffusion/rfdiffusion/inference/model_runners.py around line 745 and review the configuration change referenced by #273. Done means the affected binder-design scripts run without the assertion while retaining their intended configurations.
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Assessment
- Tech stack
- python, shell
- Domain
- machine-learning, tooling
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100