Chemical Formula

Purpose: Chemical formulas in different formats: descriptive, reduced, IUPAC, Hill, anonymous

In scope:

• Descriptive formula
• Reduced formula
• IUPAC formula
• Hill formula
• Anonymous formula
• Automatic formula generation

Relationship map

Hold "Alt" / "Option" to enable pan & zoom

classDiagram
    class ChemicalFormula

Key sections

Section	Description	MetaInfo
ChemicalFormula	A base section used to store the chemical formulas of a ModelSystem in different formats.	Open in MetaInfo browser

Quantities by section

ChemicalFormula

Quantity	Type	Description
descriptive	m_str(str)	The chemical formula of the system as a string to be descriptive of the computation. It is derived from elemental_composition if not specified, with non-reduced integer numbers for the proportions of the elements.
reduced	m_str(str)	Alphabetically sorted chemical formula with reduced integer chemical proportion numbers. The proportion number is omitted if it is 1.
iupac	m_str(str)	Chemical formula where the elements are ordered using a formal list based on Chemical formula where the elements are ordered using a formal list based on electronegativity as defined in the IUPAC nomenclature of inorganic chemistry (2005): - https://en.wikipedia.org/wiki/List_of_inorganic_compounds Contains reduced integer chemical proportion numbers where the proportion number is omitted if it is 1.
hill	m_str(str)	Chemical formula where Carbon is placed first, then Hydrogen, and then all the other elements in alphabetical order. If Carbon is not present, the order is alphabetical.
anonymous	m_str(str)	Formula with the elements ordered by their reduced integer chemical proportion Formula with the elements ordered by their reduced integer chemical proportion number, and the chemical species replaced by alphabetically ordered letters. The proportion number is omitted if it is 1. Examples: H2O becomes A2B and H2O2 becomes AB. The letters are drawn from the English alphabet that may be extended by increasing the number of letters: A, B, ..., Z, Aa, Ab and so on. This definition is in line with the similarly named OPTIMADE definition.