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6f1e670 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 | #!/bin/bash
module purge
module load sghpc-mpi-gcc/26.3
#module load compiler/dtk/25.04
source /public/software/apps/anaconda3/2023.09/etc/profile.d/conda.sh
conda activate model_bio
export WANDB_MODE=disabled
export WANDB_SILENT=true
export WANDB_DISABLED=true
export HIP_VISIBLE_DEVICES=1
#python -u ~/.conda/envs/model_bio/bin/p1_train.py \
# --experiment-name multievolve_example \
# --protein-name example_protein \
# --wt-files apex.fasta \
# --training-dataset-fname example_dataset.csv \
# --wandb-key dummy_key \
# --mode test
#检查模型文件
#find /public/home/scnb9biwet/jiangqq/MULTI-evolve-main/proteins/example_protein/model_cache -name "*.pth" -o -name "*.pt"
## Step 2：Propose MULTI-evolve Variants，利用训练好的模型来推荐突变
#python -u ~/.conda/envs/model_bio/bin/p2_propose.py \
#--experiment-name multievolve_example \
#--protein-name example_protein \
#--wt-files apex.fasta \
#--training-dataset example_dataset.csv \
#--mutation-pool combo_muts.csv \
#--top-muts-per-load 3 \
#--export-name multievolve_proposals
## step 3: 生成 MULTI-assembly 寡核苷酸
python -u ~/.conda/envs/model_bio/bin/p3_assembly_design.py \
--mutations-file ../../proteins/example_protein/multievolve_proposals.csv \
--wt-fasta APEX_33overhang.fasta \
--overhang 33 \
--species human \
--oligo-direction top \
--tm 80 \
--output design
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