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export BACALHAU_IPFS_SWARM_ADDRESSES="/dns4/bacalhau.labdao.xyz/tcp/4001/p2p/$(curl -s -X POST bacalhau.labdao.xyz:5001/api/v0/id | jq -r '.ID')"
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# plex must run from the same place as tools directory
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cd {{ repo_dir }}
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touch ${LOGFILE}
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echo"$(date) - Running Canary"| tee -a ${LOGFILE}
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plex init -t {{ repo_dir }}/tools/colabfold-mini.json -i '{"sequence": ["{{ repo_dir }}/testdata/folding/test.fasta"]}' --scatteringMethod=dotProduct --autoRun=true -a test -a cron | tee plex_colabfold_out.log
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plex init -t {{ repo_dir }}/tools/colabfold-mini.json -i '{"sequence": ["{{ repo_dir }}/testdata/folding/test.fasta"]}' --scatteringMethod=dotProduct --autoRun=true -a test -a cron | tee -a ${LOGFILE}
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# capture the exit status of the plex call
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plex_result_code=${PIPESTATUS[0]}
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# exit immediately if plex exited with an error
@@ -15,7 +30,7 @@ if [ $plex_result_code -gt 0 ]; then
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fi
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# parse the output directory from the plex stdout
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result_dir=$(cat plex_colabfold_out.log| grep 'Finished processing, results written to'| sed -n 's/^.*Finished processing, results written to //p'| sed 's/\/io.json//')
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result_dir=$(cat ${LOGFILE}| grep -a 'Finished processing, results written to'| sed -n 's/^.*Finished processing, results written to //p'| sed 's/\/io.json//'| tail -n 1)
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# exit if no docked files are found
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cd"$result_dir/entry-0/outputs"
@@ -30,4 +45,6 @@ rm -rf $result_dir
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curl -X POST -H "Authorization: Bearer ${HEII_ON_CALL_API_KEY}" https://api.heiioncall.com./triggers/991a6388-5c61-422c-b8cf-202b4c4b55a6/checkin
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echo"Colabfold mini canary success"
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echo"$(date) - Colabfold mini canary success"| tee -a ${LOGFILE}
export BACALHAU_IPFS_SWARM_ADDRESSES="/dns4/bacalhau.labdao.xyz/tcp/4001/p2p/$(curl -s -X POST bacalhau.labdao.xyz:5001/api/v0/id | jq -r '.ID')"
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# plex must run from the same place as tools directory
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cd {{ repo_dir }}
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plex init -t {{ repo_dir }}/tools/equibind.json -i '{"protein": ["{{ repo_dir }}/testdata/binding/abl/7n9g.pdb"], "small_molecule": ["{{ repo_dir }}/testdata/binding/abl/ZINC000003986735.sdf"]}' --scatteringMethod=dotProduct -a test -a cron --autoRun=true 2>&1| tee plex_equibind_out.log
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touch ${LOGFILE}
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echo"$(date) - Running Canary"| tee -a ${LOGFILE}
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plex init -t {{ repo_dir }}/tools/equibind.json -i '{"protein": ["{{ repo_dir }}/testdata/binding/abl/7n9g.pdb"], "small_molecule": ["{{ repo_dir }}/testdata/binding/abl/ZINC000003986735.sdf"]}' --scatteringMethod=dotProduct -a test -a cron --autoRun=true 2>&1| tee -a ${LOGFILE}
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# capture the exit status of the plex call
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plex_result_code=${PIPESTATUS[0]}
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# exit immediately if plex exited with an error
@@ -15,7 +31,7 @@ if [ $plex_result_code -gt 0 ]; then
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fi
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# parse the output directory from the plex stdout
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result_dir=$(cat plex_equibind_out.log| grep 'Finished processing, results written to'| sed -n 's/^.*Finished processing, results written to //p'| sed 's/\/io.json//')
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result_dir=$(cat ${LOGFILE}| grep -a 'Finished processing, results written to'| sed -n 's/^.*Finished processing, results written to //p'| sed 's/\/io.json//'| tail -n 1)
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# exit if no docked files are found
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cd"$result_dir/entry-0/outputs"
@@ -30,4 +46,6 @@ rm -rf $result_dir
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curl -X POST -H "Authorization: Bearer ${HEII_ON_CALL_API_KEY}" https://api.heiioncall.com./triggers/a7660c2f-5262-4392-918b-d98aee244890/checkin
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