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Structural group attributes#

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

Attributes inherited from the node attribute space:

Attribute name Short name Possible values Examples
hasMaterial hm true, false sg.hm
not sg.hm
hidden h true, false sg.h
not sg.h
name n strings in quotes sg.n "A"
sg.n "L*"
ownsMaterial om true, false sg.om
selected true, false sg.selected
not sg.selected
selectionFlag sf true, false sg.sf false
sg.sf
visibilityFlag vf true, false sg.vf false
sg.vf
visible v true, false sg.v
not sg.v

Attributes specific to the structuralGroup attribute space:

Attribute name Short name Possible values Examples
formalCharge fc integers sg.fc > 1
sg.fc 6:8
numberOfAtoms nat integers sg.nat < 1000
sg.nat 100:200
numberOfCarbons nC integers sg.nC < 10
sg.nC 10:20
numberOfCoarseGrainedAtoms ncga integers sg.ncga < 1000
sg.ncga 100:200
numberOfHydrogens nH integers sg.nH < 10
sg.nH 10:20
numberOfNitrogens nN integers sg.nN < 10
sg.nN 10:20
numberOfOxygens nO integers sg.nO < 10
sg.nO 10:20
numberOfSulfurs nS integers sg.nS < 10
sg.nS 10:20
partialCharge pc floats sg.pc > 1.5
sg.pc 1.5:2.0
structureID id integers sg.id 1
sg.id >= 100
sg.id 10:20, 30:40

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

hasMaterial#

Inherited from node.hasMaterial.

hidden#

Inherited from node.hidden.

name#

Inherited from node.name.

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

numberOfCarbons#

The structuralGroup.numberOfCarbons attribute (short name: sg.nC) matches structural groups with specific number of Carbon atoms. It works in the similar way as the numberOfAtoms attribute.

numberOfCoarseGrainedAtoms#

The structuralGroup.numberOfCoarseGrainedAtoms attribute (short name: sg.ncga) matches structural groups with specific number of coarse-grained atoms. It works in the similar way as the numberOfAtoms attribute.

numberOfHydrogens#

The structuralGroup.numberOfHydrogens attribute (short name: sg.nH) matches structural groups with specific number of Hydrogen atoms. It works in the similar way as the numberOfAtoms attribute.

numberOfNitrogens#

The structuralGroup.numberOfNitrogens attribute (short name: sg.nN) matches structural groups with specific number of Nitrogen atoms. It works in the similar way as the numberOfAtoms attribute.

numberOfOxygens#

The structuralGroup.numberOfOxygens attribute (short name: sg.nO) matches structural groups with specific number of Oxygen atoms. It works in the similar way as the numberOfAtoms attribute.

numberOfSulfurs#

The structuralGroup.numberOfSulfurs attribute (short name: sg.nS) matches structural groups with specific number of Sulfur atoms. It works in the similar way as the numberOfAtoms attribute.

ownsMaterial#

Inherited from node.ownsMaterial.

partialCharge#

The structuralGroup.partialCharge attribute (short name: sg.pc) matches structural groups with specific total partial charge.

Possible values: real.

Examples:

  • structuralGroup.pc 1 (short version: sg.pc 1): matches structural groups with partial charge equal to 1
  • structuralGroup.pc 1.5:2.0 (short version: sg.pc 1.5:2.0): matches structural groups with partial charge between 1.5 and 2.0

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

selected#

Inherited from node.selected, but without the short name s.

selectionFlag#

Inherited from node.selectionFlag.

visibilityFlag#

Inherited from node.visibilityFlag.

visible#

Inherited from node.visible.