9616f0a1eeb634960e7ea9b6fdefe1a09719c371
examples/diffdock.md
... | ... | @@ -37,7 +37,6 @@ nvidia-smi --query-gpu=timestamp,name,utilization.gpu,utilization.memory,memory. |
37 | 37 | |
38 | 38 | |
39 | 39 | # Activate SBGrid env |
40 | -export SBGRID_ALLOW=true |
|
41 | 40 | source /programs/sbgrid.shrc |
42 | 41 | |
43 | 42 | # Copy sample data |
... | ... | @@ -49,7 +48,6 @@ out_dir="./results/user_predictions_small" |
49 | 48 | input_csv="./data/protein_ligand_example_csv.csv" |
50 | 49 | |
51 | 50 | # Run job |
52 | -export SSL_CERT_FILE=/programs//x86_64-linux/diffdock/73ef67f/ssl/cacert.pem |
|
53 | 51 | python.diffdock -m inference --protein_ligand_csv ${input_csv} --out_dir ${out_dir} \ |
54 | 52 | --inference_steps 20 --samples_per_complex 40 --batch_size 10 --actual_steps 18 --no_final_step_noise |
55 | 53 |