Chemical Formula Operations
The Chemical Formulas submodule contains functions that allow the user to extract information out of chemical formulas (e.g., molecular weight).
Functions
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Function that returns the molecular weight of a passed chemical formula. |
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Function that returns the number of atoms of a given element present in a molecule based on a passed molecular formula. |
- chromaquant.utils.chemical_formulas.get_molecular_weight(formula: str | list[str]) float | list[float]
Function that returns the molecular weight of a passed chemical formula.
Parameters
- formulastr | list[str]
A single chemical formula or list of formulas.
Returns
- float | list[float]
A molecular weight or list of molecular weights.
- chromaquant.utils.chemical_formulas.get_number_element_atoms(formula: str | list[str], element: str) int | list[int]
Function that returns the number of atoms of a given element present in a molecule based on a passed molecular formula.
Parameters
- formulastr | list[str]
A single chemical formula or list of formulas.
- elementstr
An element to search for (e.g., ‘C’ for carbon).
Returns
- int | list[int]
A number of atoms of interest in the formula or list of numbers if function is passed a list of formulas.