The class providing functionality to extract chemical data from a string of chemical terms/formulas/material names

This parser was created in order to address the problem of unification of materials entitites found in scieitific publications to facilitate text mining.

Material Parser functionality includes:

• converting chemical terms into chemical formula
• parsing chemical formula into composition,
• constructing dictionary of materials abbreviations from a text snippets,
• finding values of stoichiometric and elements variables froma a text snippets,
• splitting mixtures/composites/alloys/solid solutions into compounds

git clone https://github.com/CederGroupHub/MaterialParser.git
cd MaterialParser
pip install -r requirements.txt -e .

from material_parser import MaterialParser
mp = MaterialParser(verbose=False, pubchem_lookup=False, fails_log=False)

verbose: <bool> print supplemental information
pubchem_lookup: <bool> look for unknown chemical names in PubChem (not implemented, slows down computations significantly)
fails_log: <bool> outputs log of materials for which mp.parse_material failed (useful when long list of materials in processes)

• Main method to compile string of chemical terms/formulas into data structure

   mp.parse_material_string(material_string)
  

• Method to convert chemical name into formula

  mp.string2formula(material_string)
  

• Method to compile chemical formula into data structure containing composition

  mp.formula2composition(chemical_formula)
  

• Extracting snippets of the string recognized as doped elements, stabilizers, coatings, activators, etc.

  mp.separate_additives(material_string)
  

• Spliting mixtures, alloys, composites, etc into list of constituting compounds with their fractions

  mp.split_formula_into_compounds(material_string)
  

• Extracting species from material string

  mp.get_species(material_string)
  

• Constructing dictionary of acronyms based on provided list of materials strings and text

  mp.build_acronyms_dict(list_of_materials, text)
  

• Looking for the values of elements variables in the text

  mp.get_elements_values(variable, text)
  

• Looking for the values of the variables for stoichiometric amounts in the text

  mp.get_stoichiometric_values(variable, text)
  

• Spliting in into list of chemical names material string in the format list of cations+anion

  mp.split_materials_list(material_string)
  

• Substituting doped elements into original chemical formula to complete total stoiciometry to integer value

  mp.substitute_additives(list_of_additives, data_structure)
  

If you use Material Parser in your work, please cite the following paper:

• Kononova et. al "Text-mined dataset of inorganic materials synthesis recipes", Scientific Data 6 (1), 1-11 (2019) 10.1038/s41597-019-0224-1