Structure Inspection (info)
Inspects molecular properties including molecular formula, molecular weight, atom count, bond count, center of mass, and spatial bounding boxes.
Usage
bash
atoma info <TARGET>Example Output
text
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Atoma Molecular Structure Inspector
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Molecule Name: Water (H2O)
Chemical Formula: H2O
Molecular Weight: 18.0150 g/mol (u)
Total Atoms: 3
Total Bonds: 2
Center of Mass: [ 0.0000, 0.0656, 0.0000] A
Bounding Box Min: [ -0.7575, 0.0000, 0.0000] A
Bounding Box Max: [ 0.7575, 0.5865, 0.0000] A
Spatial Extents: dx=1.515 A, dy=0.587 A, dz=0.000 A
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ID Symbol Element Mass (u)
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1 O Oxygen 15.9990
2 H Hydrogen 1.0080
3 H Hydrogen 1.0080
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