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请问是否可以诱导生成对目标蛋白质具有更高结合亲和力的分子? #28

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yxjacksonyyds opened this issue Mar 5, 2025 · 0 comments
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@yxjacksonyyds
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如果我在脚本generate.sh中这样写:
deepspeed --include localhost:0 generate_ds.py --dist 1
--gpu 1
--batch_size 5
--exp_name generate
--exp_id plogp
--return_num 20
--max_len 100
--min_len 20
--top_k 30
--top_p 1
--beam 1300
--process 'generate'
--generate_mode 'topk'
--checkpoint_path '/root/autodl-tmp/finetune_model/syn_qed_model.pkl'
--input_path '../moldata/finetune/qed_test.csv'
--generate_path '../moldata/generate/optimize_syn_qed.csv'
--property 'qed'
--deepspeed
--deepspeed_config generate_config.json
--protein_path '/root/MolGen/moldata/rcsb_pdb_9H9X.fasta'
并在对应位置加载蛋白质的fasta文件,是否可以完成诱导操作?
亦或是,该protein_path参数仅仅是在生成后处理阶段,计算与蛋白质的结合亲合力,并非在生成过程中诱导?麻烦您解决!!谢谢您!!!

@zxlzr zxlzr added the question Further information is requested label Mar 8, 2025
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