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cli18.par
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JOBSTART
APP: ACC
VERBOSITY: 7
TASK: MeasureGeomDescriptors
INFILE: ../t122-mol.sdf
$STARTSMARTS:
dist [#7] [Ru]
$END
JOBEND
this is a comment because it is outside of any block defining a job
JOBSTART
VERBOSITY: 6
APP: ACC
TASK: PruneMolecules
INFILE: ../t122-mol.sdf
OUTFILE: t122-pruned.sdf
SMARTS: [#6]~[#7]
JOBEND
JOBSTART
APP: ACC
VERBOSITY: 7
TASK: MeasureGeomDescriptors
INFILE: t122-pruned.sdf
$STARTSMARTS:
dist [$([#6]~[Ru])] [Ru]
dist [#7] [Ru]
$END
JOBSTART
APP: ACC
VERBOSITY: 7
TASK: MeasureGeomDescriptors
INFILE: t122-pruned.sdf
$STARTSMARTS:
dist [#17] [#7]
dist [#17] [Ru]
$END
JOBEND
JOBSTART
APP: ACC
VERBOSITY: 7
TASK: MeasureGeomDescriptors
INFILE: t122-pruned.sdf
$STARTSMARTS:
dist [#6] [$([#1]-C)]
$END
ONLYBONDED: true
JOBEND
JOBEND
JOBSTART
VERBOSITY: 6
APP: ACC
TASK: PruneMolecules
INFILE: t122-pruned.sdf
OUTFILE: t122-pruned-2.sdf
SMARTS: [#17]
JOBEND