SOFT : DiffDock
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Site du soft: https://github.com/gcorso/DiffDock
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LICENSE:
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MIT

See software documentation for more informations.

Location: /usr/local/bioinfo/src/DiffDock
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Load binaries and environment:
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-> Version v1.1.3

#Need Miniforge
module load devel/Miniforge/Miniforge3
module load bioinfo/DiffDock/1.1.3

To unload module, unload  in order:

module unload bioinfo/DiffDock/1.1.3
module unload devel/Miniforge/Miniforge3

#Need GPU: to submit on gpuq, see FAQ: https://vm-genoword.toulouse.inrae.fr/FAQ/faq/job-submission/#how-to-use-gpu-node -> How to use GPU node

Example directory for use on cluster:
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/usr/local/bioinfo/src/DiffDock/example_on_cluster

To submit: sbatch test_DiffDock-v1.1.3.sh

See software documentation and our FAQ (https://vm-genoword.toulouse.inrae.fr/FAQ) for more informations.