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.hmnot mol.hm | 
| hidden | h | true,false | mol.hnot mol.h | 
| name | n | strings in quotes | mol.n "A"mol.n "L*" | 
| ownsMaterial | om | true,false | mol.om | 
| selected | true,false | mol.selectednot mol.selected | |
| selectionFlag | sf | true,false | mol.sf falsemol.sf | 
| visibilityFlag | vf | true,false | mol.vf falsemol.vf | 
| visible | v | true,false | mol.vnot mol.v | 
Attributes inherited from the structuralGroup attribute space:
| Attribute name | Short name | Possible values | Examples | 
|---|---|---|---|
| formalCharge | fc | integers | mol.fc > 1mol.fc 6:8 | 
| numberOfAtoms | nat | integers | mol.nat < 1000mol.nat 100:200 | 
| numberOfCarbons | nC | integers | mol.nC < 10mol.nC 10:20 | 
| numberOfHydrogens | nH | integers | mol.nH < 10mol.nH 10:20 | 
| numberOfNitrogens | nN | integers | mol.nN < 10mol.nN 10:20 | 
| numberOfOxygens | nO | integers | mol.nO < 10mol.nO 10:20 | 
| numberOfSulfurs | nS | integers | mol.nS < 10mol.nS 10:20 | 
| numberOfCoarseGrainedAtoms | ncga | integers | mol.ncga < 1000mol.ncga 100:200 | 
| partialCharge | pc | floats | mol.pc > 1.5mol.pc 1.5:2.0 | 
Attributes specific to the molecule attribute space:
| Attribute name | Short name | Possible values | Examples | 
|---|---|---|---|
| numberOfChains | nc | integers | mol.nc < 3mol.nc 2:4 | 
| numberOfResidues | nr | integers | mol.nr > 130mol.nr 100:130 | 
| numberOfSegments | ns | integers | mol.ns < 3mol.ns 1:3 | 
| numberOfStructuralGroups | nsg | integers | mol.nsg > 10mol.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 3
- molecule.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 100
- molecule.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 2
- molecule.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 10
- molecule.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.