Have you ever struggled to manage large datasets during molecular modeling tasks? If so, leveraging path attributes in SAMSON could simplify your workflow significantly. SAMSON’s integrative molecular design platform offers a powerful feature called path attributes, which allows you to focus on specific conformation nodes efficiently.
What Are Path Attributes?
Path attributes belong to the path attribute space, with the short name p. These attributes specifically target conformation nodes, making it easier to tailor your selection criteria in molecular design workflows.
Inherited vs. Specific Path Attributes
In SAMSON, path attributes are divided into:
- Inherited attributes: Attributes that originate from the general
nodeattribute space but are applicable to paths as well. - Specific attributes: Attributes exclusive to the
pathattribute space, designed for advanced filtering options.
Inherited Attributes Overview
Some inherited attributes include:
- name (
p.n): Filter based on the path’s name using string values. - selected: Check whether a path is selected (
true) or not (false). - selectionFlag (
p.sf): Use flags to filter selected paths.
For example, to filter paths with names starting with ‘L’, you can use:
|
1 |
p.n "L*" |
Or to find unselected paths:
|
1 |
not p.selected |
Specific Path Attributes
The most notable specific attribute is numberOfAtoms (p.nat). It enables you to filter paths by the number of atoms they contain. This is particularly useful when analyzing or simulating molecular structures with known size ranges.
Here’s how it works:
p.nat > 100: Matches paths with more than 100 atoms.p.nat 100:200: Matches paths with 100 to 200 atoms.
These filters allow precise control over the datasets you’re working with, streamlining analysis and enhancing productivity.
Benefits in Molecular Modeling
Using path attributes efficiently can help molecular modelers:
- Focus on relevant portions of the dataset by applying logical filters.
- Save time by isolating paths that meet specific criteria (e.g., certain structures, selection states).
- Enhance organization and workflow management by reducing noise in large projects.
For example, if your goal is to study molecular conformations within a specific size range, you can use p.nat to easily narrow down the paths that fit your criteria.
Ready to Get Started?
Understanding and applying path attributes can be a game-changer in molecular modeling workflows. The ability to filter structures with precision not only improves productivity but also brings clarity to complex datasets.
Learn more about path attributes in the full documentation here: Path Attributes Documentation.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON at https://www.samson-connect.net.