For molecular modelers who work on complex systems, managing and analyzing folder structures within molecular data sets can be a daunting task. To address this, SAMSON’s Node Specification Language (NSL) provides a comprehensive framework for defining and interacting with folder attributes. These attributes allow users to selectively query, organize, and manage molecular data effectively. Let’s explore how to leverage these attributes to streamline your workflow!
What are Folder Attributes?
Folder attributes in SAMSON are metadata properties within the folder attribute space (short name: f), designed specifically to match folder nodes. Attributes within this space can include inherited properties from the generic node attribute space, as well as attributes unique to folders.
For example, let’s say you are working with molecular systems and want to filter folders based on the number of atoms, structural models, or formal charges. By utilizing NSL queries such as f.nat for the number of atoms or f.fc for formal charge, you can retrieve exactly the data you need in no time.
Why Do Folder Attributes Matter?
As molecular models grow larger and more complex, navigating them manually becomes impractical. For a project involving multiple molecules, chains, and atoms, attributes like f.nat (number of atoms) or f.nc (number of chains) help segment and organize structural components effectively. This ensures that you can focus on relevant subsets of your systems, boosting productivity and accuracy.
Examples of Key Folder Attributes
- Number of Atoms (
f.nat): Matches folders based on the number of atoms.
Example:f.nat > 100returns folders containing more than 100 atoms. Usef.nat 100:200to isolate folders with atom counts between 100 and 200. - Formal Charge (
f.fc): Matches folders with structures having specific formal charges.
Example:f.fc 1targets folders with a formal charge of 1, whilef.fc 6:8looks for folders with charges between 6 and 8. - Number of Molecular Chains (
f.nc): Refines your search based on chains.
Example:f.nc < 3filters folders with fewer than 3 chains, andf.nc 2:4lets you specify a range.
Using Attributes Specific to Biological Relevance
If you’re working on biomolecules, consider focusing on attributes like number of residues (f.nr), number of hydrogens (f.nH), or number of carbons (f.nC). These attributes are especially useful for biochemical analyses where counting specific elements or residues helps formulate hypotheses or analyze patterns in molecular structures.
Bringing It All Together
Whether you’re a beginner or an experienced molecular modeler, understanding and using folder attributes in SAMSON will significantly enhance how you interact with molecular data. To see the complete list of attributes, how they’re structured, and more details on their use cases, visit the documentation page below.
Learn more about folder attributes in SAMSON’s Node Specification Language.
Note: SAMSON and all SAMSON Extensions are free for non-commercial use. Get your hands on SAMSON by visiting https://www.samson-connect.net.