examples/diffdock.md
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@@ -37,7 +37,6 @@ nvidia-smi --query-gpu=timestamp,name,utilization.gpu,utilization.memory,memory.
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# Activate SBGrid env
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-export SBGRID_ALLOW=true
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source /programs/sbgrid.shrc
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# Copy sample data
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@@ -49,7 +48,6 @@ out_dir="./results/user_predictions_small"
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input_csv="./data/protein_ligand_example_csv.csv"
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# Run job
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-export SSL_CERT_FILE=/programs//x86_64-linux/diffdock/73ef67f/ssl/cacert.pem
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python.diffdock -m inference --protein_ligand_csv ${input_csv} --out_dir ${out_dir} \
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--inference_steps 20 --samples_per_complex 40 --batch_size 10 --actual_steps 18 --no_final_step_noise
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