examples/diffdock
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+DiffDock Example
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+Mar. 9, 2023
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+
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+Version 73ef67f
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+
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+```
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+
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+#!/usr/bin/env bash
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+
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+## DiffDock example
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+## Args: none
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+##
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+## James Vincent - biogrids.org
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+## vincent@hkl.hms.harvard.edu
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+## Mar 9, 2023
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+
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+:<<ACKNOWLEDGE
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+
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+If your use of BioGrids compiled software was an important element in
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+your publication, please include the following statement in your work:
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+"Software used in the project was installed and configured by BioGrids
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+(cite: eLife 2013;2:e01456, Collaboration gets the most out of software.)
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+
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+ACKNOWLEDGE
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+
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+# Load cuda
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+module load cuda/11.5.2
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+gpu_out=gpu_load.out # for monitoring gpu use
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+
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+# Verify we have a working GPU
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+echo -e "hostname: $HOSTNAME \n\n"
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+echo -e "nvidia-smi output \n\n"
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+nvidia-smi
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+
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+# Start nvidia-smi monitor of gpu
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+nvidia-smi --query-gpu=timestamp,name,utilization.gpu,utilization.memory,memory.total,memory.free,memory.used --format=csv -l 5 >& ${gpu_out} &
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+
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+
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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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+
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+# Copy sample data
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+cp -r /programs//x86_64-linux/diffdock/73ef67f/DiffDock/data ./
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+cp -r /programs//x86_64-linux/diffdock/73ef67f/DiffDock/workdir ./
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+mkdir results
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+
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+out_dir="./results/user_predictions_small"
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+input_csv="./data/protein_ligand_example_csv.csv"
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+
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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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+
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+
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+```