AutoCompChem/test/cli18.par at main · denoptim-project/AutoCompChem · GitHub

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JOBSTART
APP: ACC
VERBOSITY: 7
TASK: MeasureGeomDescriptors
INFILE: ../t122-mol.sdf
$STARTSMARTS:
[#7] [Ru] name=dist
$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
$STARTSMARTS:
[$([#6]~[Ru])] [Ru] name=dist
[#7] [Ru] name=dist
$END
JOBSTART
APP: ACC
VERBOSITY: 7
TASK: MeasureGeomDescriptors
INFILE: t122-pruned.sdf
$STARTSMARTS:
[#17] [#7] name=dist
[#17] [Ru] name=dist
$END
JOBEND
JOBSTART
APP: ACC
VERBOSITY: 7
TASK: MeasureGeomDescriptors
INFILE: t122-pruned.sdf
$STARTSMARTS:
[#6] [$([#1]-C)] name=dist onlyBonded
$END
JOBEND
JOBEND

JOBSTART
VERBOSITY: 6
APP: ACC
TASK: PruneMolecules
INFILE: t122-pruned.sdf
OUTFILE: t122-pruned-2.sdf
SMARTS:  [#17]
JOBEND