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Chemical formula parser

Project description

chemparse

A lightweight package for parsing chemical formula strings into python dictionaries.

Features

  • Convert a chemical formula string into a python dictionary.
    • example: "CH4" returns {"C":1.0, "H":4.0}
  • Handles fractional stoichiometry.
    • example: "C1.5O3" returns {"C":1.5, "O":3.0}
    • example: "H2e-1O1e-1" returns {"H":0.2, "O":0.1}
  • Handles groups with parentheses.
    • example: "(CH3)2(CH2)4" returns {"C":6.0, "H":14.0}
    • Note: chemparse currently only handles non-nested paretheses. A formula with nested parentheses like "CH3(C2(CH3)2)3CH3" will not work properly.

Installation

Install chemparse with pip:

$ pip install chemparse

Usage

Import chemparse in python and use the parse_formula function:

import chemparse

print(chemparse.parse_formula("C6H12O6"))

Project details


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chemparse-0.1.0.tar.gz (2.8 kB view hashes)

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