RosettaCommons / RosettaCommons/foundry

MPNN output explanation

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bug MPNN
Dominant language
Python
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Description

Hi
I am trying to design sequence using solubleMPNN and getting two type of output, one .fa file and another .cif file. fa file looks quite different to the one designed by old MPNN (as shown in its example) or dl_binder_design output. only number I am getting in the output header from foundry mpnn is sequence recovery. Also, it seems like the foundry output .fa file is reporting the sequence of binders as well as target combined while the one from dl_binder_design is reporting the sequence for binders only.
The cif file output from foundry mpnn cannot be visualized using pymol.
Is this normal? How can I proceed for the next step of prediction of complex with this output?
my script for running mpnn is written below. I tried to add fixed_chain option as in the original mpnn, but I am getting the error that designed chains and fixed chains option cannot be used together.

# Set the directory path to where your CIFs are:
PDB_DIR_PATH="./renamed/"

cif_files=($PDB_DIR_PATH/*.cif)

# Iterate and execute command on each file
for file in "${cif_files[@]}"; do
    mpnn --model_type "protein_mpnn" \
    --structure_path "$file" \
    --out_directory MPNN \
    --batch_size 2 \
    --number_of_batches 1 \
    --omit '["CYS", "UNK"]' \
    --designed_chains "A"  \
    --is_legacy_weights "True" \
    --checkpoint_path "/opt/checkpoints/solublempnn_v_48_020.pt"
done

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First steps

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Research direction

Start by reproducing the shown mpnn command with the supplied structure path, designed chain, legacy weights, and checkpoint options. Compare the generated .fa and .cif outputs with the reported expectations, and determine whether the chain-selection error and PyMOL visualization issue are expected; done means documenting the correct output interpretation and next step for complex prediction.

Written by the indexing model from the issue text.

Assessment

Tech stack
python, shell
Domain
cli, machine-learning
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
32/100

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