Molecular modeling often involves juggling complex datasets, such as the attributes of node group structures. Simplifying how these attributes are defined and manipulated can greatly ease modelers’ workflows. If you’ve ever wondered how to clarify molecular details by grouping and organizing structures, SAMSON’s nodeGroup attribute space has got you covered.
Why Node Group Attributes Matter
In SAMSON, node groups represent collections of nodes that can be treated collectively for certain operations. Understanding and utilizing their attributes, defined in the nodeGroup attribute space (short name: ng), can save time and reduce manual workload when designing molecular models. This becomes especially beneficial for repetitive tasks like filtering and querying molecular substructures.
The nodeGroup attribute space applies only to node group nodes, inheriting some key attributes from the broader node attribute space. Below, we explore three core attributes: name, selected, and selectionFlag.
Key Attributes in Node Group Space
Let’s dive into these attributes and learn how you can use them for maximum efficiency.
name
The name attribute (short name n) allows you to assign descriptive labels to node groups using strings enclosed in quotes. This is particularly helpful when organizing groups with similar characteristics in your molecular models.
Example usage: Assign names to organize and filter groups easily:
ng.n "A"– Filters for node groups named “A”ng.n "L*"– Applies wildcard filtering for names starting with “L”
This straightforward naming feature enhances searchability and contextual clarity within your molecular designs.
selected
The selected attribute determines whether a node group is currently selected (true or false). While it is inherited from node.selected, it recognizes no short name, ensuring clarity when working specifically with node groups.
Example usage:
ng.selected– Ensures that only selected node groups are processed.not ng.selected– Filters out non-selected node groups.
Use this attribute to toggle and filter visible components during modeling tasks.
selectionFlag
The selectionFlag attribute (short name sf) is another Boolean attribute (true or false) inherited from node.selectionFlag. It is crucial when designing precise scripts or filters for grouped selections.
Example usage:
ng.sf false– Ignores flags for certain node groups.ng.sf– Select based on active flags.
This attribute supports more advanced selection criteria for node groups, improving granularity in molecular modeling.
Conclusion
Leveraging the nodeGroup attribute space in SAMSON makes it easier to identify, select, and manipulate grouped nodes in molecular models. By mastering core inherited attributes like name, selected, and selectionFlag, you can boost productivity and perform design tasks with greater precision.
For detailed documentation on node group attributes, visit the official documentation page.
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