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chemicaltoolbox/lirasearch/lirasearch.xml

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python -m esp_dnn.predict -m ligand -i . -o . &&
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esp-surface-generator ligand.pdb.pqr ligand.pdb.tmesh &&
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sh-coeff-calculator . &&
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ln -s ${database_select.fields.path}/* /opt/ignite/storage &&
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ln -sf ${database_select.fields.path}/* /opt/ignite/storage &&
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echo 'y' | /opt/ignite/bin/control.sh --set-state ACTIVE_READ_ONLY &&
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micromamba run -n lirasearch python /opt/ignite/scripts/lira_search_sdf.py --in_file rid_coeffs.csv --out_file output --database /opt/ignite/storage/rid_coeffs.csv --ignite_address 127.0.0.1:10800 --num_results $num_results --out_folder search_results &&
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micromamba run -n lirasearch python /opt/ignite/scripts/lira_super.py --target ligand.pdb --folder search_results &&

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