For molecular modelers, the ability to easily inspect and modify attributes of molecules and molecular components can be a game-changer. Whether working with individual atoms or groups of nodes, SAMSON’s Inspector provides an intuitive and flexible way to view and edit molecular properties. If you work in computational chemistry or structural biology, this tool might help you streamline repetitive and precise modeling tasks.
The Inspector in SAMSON streamlines attribute editing by grouping properties into intuitive categories. Attributes for the selected nodes—such as atoms, bonds, or residues—are displayed in the Inspector, where they are conveniently grouped by their node type (e.g., Atom, Bond, Residue, etc.) and attribute categories.
Exploring Modifiable Attributes
The Inspector allows you to modify many molecular attributes, while ensuring some intrinsic properties remain unchangeable. For instance, the atomic weight and element symbol of an atom are immutable since they depend on the element type, but you may freely modify the element type. Upon changing the element type, dependent attributes—such as symbol—automatically update. Want to adjust something back to its original value? You can simply reset attributes to their default values by hovering over the description and double-clicking the label. The image below illustrates this:
Efficient Multi-Node Modifications
One of the Inspector’s standout features is its ability to handle group selections. Whether you are moving a residue and its descendants, or adjusting the position of several atoms simultaneously, the Relative option ensures smooth coordination:
- If the Relative option is active, all atoms within the group maintain their relative positions while moving.
- Unchecking Relative modifies the positions of the selected atoms to the same specific value, which can also be undone thanks to SAMSON’s history mechanism if needed.
The following images demonstrate repositioning atoms and working with multiple nodes:
Quick Attribute Searching
Need to focus on specific attributes? The Inspector includes a filtering feature to make things easier. Just start typing the name of an attribute (e.g., “position”) in the filter, and you’ll instantly narrow down the visible attributes:
As shown in the image above, you can modify parameters like an atom’s position directly within the user interface, visualizing immediate changes to the molecular structure.
Wrapping Up
The Inspector is a robust tool for molecular modelers seeking precision and efficiency in their workflows. Whether you’re tweaking attributes, resetting values, or working with large node groups, the Inspector provides the flexibility and speed necessary for complex molecular design tasks. Explore its full potential by trying various features highlighted in the provided examples!
To dive deeper into the documentation, visit the Inspector documentation page.
Note: SAMSON and all SAMSON Extensions are free for non-commercial use. Get started by downloading SAMSON at SAMSON Connect.