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config.yaml
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config.yaml
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# paths to targets to dock
# protDir - directory containing the protein(s)
# ligandDir - directory containing the ligand(s)
# outDir - location to save output to
pathInfo:
protDir: "/home/nell/voidDock/receptors"
ligandDir: "/home/nell/voidDock/ligands"
outDir: "/home/nell/voidDock/outputs"
cpuInfo:
totalCpuUsage: 12
cpusPerRun: 1
dockingOrders:
- protein: "lmr_heme_round_2"
ligands: ["TPA", "TPA2"]
mutatePocketToAla: True
pocketResidues:
- CHAIN_ID: "A"
RES_NAME: "GLN"
RES_ID: 13
- CHAIN_ID: "A"
RES_NAME: "PHE"
RES_ID: 203
- CHAIN_ID: "A"
RES_NAME: "ASN"
RES_ID: 124
keepResidues:
- CHAIN_ID: "A"
RES_NAME: "ASN"
RES_ID: 124
flexibleResidues:
- CHAIN_ID: "A"
RES_NAME: "GLN"
RES_ID: 13