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Structural group attributes#

Structural group attributes are defined in the structuralGroup attribute space (short name: sg). Structural group attributes may only match structural group nodes.

The following structural group attributes are available in NSL:

Attribute name Short name Possible values Examples
structureID id integers sg.id 1
sg.id >= 100
sg.id 10:20, 30:40
formalCharge fc integers sg.fc > 1
sg.fc 6:8
numberOfAtoms nat integers sg.nat < 1000
sg.nat 100:200
numberOfCoarseGrainedAtoms ncga integers sg.ncga < 1000
sg.ncga 100:200

structureID#

The structuralGroup.structureID attribute (short name: sg.id) matches structural groups with specific structure ID.

Possible values: integers.

Examples:

  • structuralGroup.id >= 10 (short version: sg.id >= 10): matches structural groups with structure ID greater or equal to 10
  • structuralGroup.id 5:10, 25:30 (short version: sg.id 5:10, 25:30): matches structural groups with structure ID between 5 and 10, and between 25 and 30

formalCharge#

The structuralGroup.formalCharge attribute (short name: sg.fc) matches structural groups with specific total formal charge.

Possible values: integers.

Examples:

  • structuralGroup.fc 1 (short version: sg.fc 1): matches structural groups with formal charge equal to 1
  • structuralGroup.fc 6:8 (short version: sg.fc 6:8): matches structural groups with formal charge between 6 and 8

numberOfAtoms#

The structuralGroup.numberOfAtoms attribute (short name: sg.nat) matches structural groups with specific number of atoms.

Possible values: integers.

Examples:

  • structuralGroup.nat > 100 (short version: sg.nat > 100): matches structural groups with the number of atoms more than 100
  • structuralGroup.nat 100:200 (short version: sg.nat 100:200): matches structural groups with the number of atoms between 100 and 200

numberOfCoarseGrainedAtoms#

The structuralGroup.numberOfCoarseGrainedAtoms attribute (short name: sg.ncga) matches structural groups with specific number of coarse-grained atoms.

Possible values: integers.

Examples:

  • structuralGroup.ncga > 100 (short version: sg.ncga > 100): matches structural groups with the number of coarse-grained atoms more than 100
  • structuralGroup.ncga 100:200 (short version: sg.ncga 100:200): matches structural groups with the number of coarse-grained atoms between 100 and 200