RosettaCommons / RosettaCommons/RFdiffusion

binder design shell script error

Open
#297 1 comment 4 reactions 0 assignees View on GitHub

Nobody has claimed this yet.

Dominant language
Python
Stars
3.1k
Forks
644
PR merge metrics
No merged PRs in 30d

Description

  1. 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.
  2. design_ppi_flexible_peptide_with_secondarystructure_specification.sh
    works.
  3. design_ppi_scaffolded.sh
    config error, solved by following #273.
  4. 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.

Contributor guide

No contributing guide indexed for this repository

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

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.

Written by the indexing model from the issue text.

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

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.