Physical-Chemical Data

MolSysMT standardizes physical-chemical properties, atomic attributes, element classifications, and physical quantities across diverse structural chemistry models.

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Supported Physical-Chemical Attributes

Attribute Category	Fields & Observables	Physical Units
Atomic Properties	Atom Name, Atom Type, Element Symbol, Atomic Number, Isotope Mass	N/A / Da
Chemical State Data	Formal Charge, Partial Charge, Aromaticity, Hybridization, Implicit Hydrogens	elementary_charge (e)
Group / Residue Data	Residue Name, Residue ID, Group Type (amino_acid, nucleic, water, ion, small_molecule)	N/A
Entity / Component Data	Entity Name, Entity Type (protein, dna, rna, peptide, solvent), Component Connectivity	N/A