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"))
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