Molecule attributes#
Molecule attributes are defined in the molecule
attribute space (short name: mol
), that matches only molecule nodes.
Attributes inherited from the node attribute space:
Attribute name | Short name | Possible values | Examples |
---|---|---|---|
hasMaterial | hm |
true , false |
mol.hm not mol.hm |
hidden | h |
true , false |
mol.h not mol.h |
name | n |
strings in quotes | mol.n "A" mol.n "L*" |
ownsMaterial | om |
true , false |
mol.om |
selected | true , false |
mol.selected not mol.selected |
|
selectionFlag | sf |
true , false |
mol.sf false mol.sf |
visibilityFlag | vf |
true , false |
mol.vf false mol.vf |
visible | v |
true , false |
mol.v not mol.v |
Attributes inherited from the structuralGroup attribute space:
Attribute name | Short name | Possible values | Examples |
---|---|---|---|
formalCharge | fc |
integers | mol.fc > 1 mol.fc 6:8 |
numberOfAtoms | nat |
integers | mol.nat < 1000 mol.nat 100:200 |
numberOfCarbons | nC |
integers | mol.nC < 10 mol.nC 10:20 |
numberOfHydrogens | nH |
integers | mol.nH < 10 mol.nH 10:20 |
numberOfNitrogens | nN |
integers | mol.nN < 10 mol.nN 10:20 |
numberOfOxygens | nO |
integers | mol.nO < 10 mol.nO 10:20 |
numberOfSulfurs | nS |
integers | mol.nS < 10 mol.nS 10:20 |
numberOfCoarseGrainedAtoms | ncga |
integers | mol.ncga < 1000 mol.ncga 100:200 |
partialCharge | pc |
real | mol.pc > 1.5 mol.pc 1.5:2.0 |
Attributes specific to the molecule
attribute space:
Attribute name | Short name | Possible values | Examples |
---|---|---|---|
numberOfChains | nc |
integers | mol.nc < 3 mol.nc 2:4 |
numberOfResidues | nr |
integers | mol.nr > 130 mol.nr 100:130 |
numberOfSegments | ns |
integers | mol.ns < 3 mol.ns 1:3 |
numberOfStructuralGroups | nsg |
integers | mol.nsg > 10 mol.nsg 10:13 |
formalCharge#
Inherited from structuralGroup.formalCharge.
hasMaterial#
Inherited from node.hasMaterial.
hidden#
Inherited from node.hidden.
name#
Inherited from node.name.
numberOfAtoms#
Inherited from structuralGroup.numberOfAtoms.
numberOfCarbons#
Inherited from structuralGroup.numberOfCarbons.
numberOfChains#
The molecule.numberOfChains
attribute (short name: mol.nc
) matches molecules with specific number of chains.
Possible values: integers.
Examples:
molecule.numberOfChains < 3
(short version:mol.nc < 3
): matches molecules with the number of chains less than 3molecule.numberOfChains 2:4
(short version:mol.nc 2:4
): matches molecules with the number of chains between 2 and 4
numberOfCoarseGrainedAtoms#
Inherited from structuralGroup.numberOfCoarseGrainedAtoms.
numberOfHydrogens#
Inherited from structuralGroup.numberOfHydrogens.
numberOfNitrogens#
Inherited from structuralGroup.numberOfNitrogens.
numberOfOxygens#
Inherited from structuralGroup.numberOfOxygens.
numberOfResidues#
The molecule.numberOfResidues
attribute (short name: mol.nr
) matches molecules with specific number of residues.
Possible values: integers.
Examples:
molecule.numberOfResidues > 100
(short version:mol.nr > 100
): matches molecules with the number of residues greater than 100molecule.numberOfResidues 100:120
(short version:mol.nr 100:120
): matches molecules with the number of residues between 100 and 120
numberOfSegments#
The molecule.numberOfSegments
attribute (short name: mol.ns
) matches molecules with specific number of segments.
Possible values: integers.
Examples:
molecule.numberOfSegments > 2
(short version:mol.ns > 2
): matches molecules with the number of segments greater than 2molecule.numberOfSegments 2:4
(short version:mol.ns 2:4
): matches molecules with the number of segments between 2 and 4
numberOfStructuralGroups#
The molecule.numberOfStructuralGroups
attribute (short name: mol.nsg
) matches molecules with specific number of structural groups.
Possible values: integers.
Examples:
molecule.numberOfStructuralGroups > 10
(short version:mol.nsg > 10
): matches molecules with the number of structural groups greater than 10molecule.numberOfStructuralGroups 10:12
(short version:mol.nsg 10:12
): matches molecules with the number of structural groups between 10 and 12
numberOfSulfurs#
Inherited from structuralGroup.numberOfSulfurs.
ownsMaterial#
Inherited from node.ownsMaterial.
partialCharge#
Inherited from structuralGroup.partialCharge.
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.