When working on molecular modeling, organizing and querying your data efficiently can save time and streamline analyses. In SAMSON, molecular modelers can utilize folder attributes to gain insights into structures and organize data more effectively. Let’s take a closer look at how to leverage these attributes and solve common pain points many molecular modelers face: managing structure complexity and identifying key features within molecular datasets.
What are Folder Attributes?
Folder attributes in SAMSON are specific properties used to describe and query folder nodes, which may include structures, atoms, molecules, chains, and more. These attributes provide information on various aspects of molecular data and allow for granular filtering, querying, and visualization.
Key Features of Folder Attributes
Folder attributes are divided into two categories:
- Inherited attributes: These properties, inherited from node attributes, apply to folders and include general flags like
hidden(f.h),visible(f.v), or properties likename(f.n). - Specific attributes: These are unique to folders, offering detailed insights, such as
formalCharge(f.fc) ornumberOfAtoms(f.nat).
Examples: Putting Folder Attributes to Use
Let’s explore a few practical examples of how folder attributes can make your molecular modeling workflows more efficient.
Filter by Formal Charge
The formalCharge attribute (f.fc) helps identify folders containing structures with specific total formal charges. For instance:
f.fc 1: Matches folders with structures having a formal charge equal to 1.f.fc 6:8: Matches folders with structures having formal charges between 6 and 8.
Count the Number of Atoms
The numberOfAtoms attribute (f.nat) defines folders based on atom counts. This can be useful when dealing with structures of varying sizes. For example:
f.nat > 100: Matches folders with more than 100 atoms.f.nat 100:200: Matches folders containing between 100 and 200 atoms.
Query by Molecule Count
The numberOfMolecules attribute (f.nm) lets you focus on molecular-level insights. You can use it to filter folders containing between two and four molecules, like this:
f.nm < 3: Matches folders with fewer than 3 molecules.
Specific Atom Type Counts
Need to query folders based on specific atoms? Attributes like numberOfCarbons (f.nC), numberOfHydrogens (f.nH), or numberOfOxygens (f.nO) make this easy. For example:
f.nC < 10: Matches folders with fewer than 10 carbon atoms.f.nH 10:20: Matches folders with 10 to 20 hydrogen atoms.
Why is This Useful?
Folder attributes empower users to:
- Easily navigate and classify complex molecular datasets.
- Focus on structures that meet specific research criteria.
- Save time by automating filters for repetitive tasks, enabling better focus on analysis and design.
By harnessing these folder attributes, you can quickly tackle the challenges of managing and interacting with large molecular datasets.
To explore all folder attributes and learn how to make the most of them, visit the official documentation page.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can get SAMSON at https://www.samson-connect.net.