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- Bug fix in README
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OlgaGKononova committed Dec 17, 2019
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Expand Up @@ -37,62 +37,62 @@ mp = MaterialParser(verbose=False, pubchem_lookup=False, fails_log=False)

#### Primary functionality

* mp.parse_material_string(material_string)
```
main method to compile string of chemical terms/formulas into data structure
* Main method to compile string of chemical terms/formulas into data structure
```
mp.parse_material_string(material_string)
```
* mp.string2formula(material_string)
* Method to convert chemical name into formula
```
method to convert chemical name into formula
mp.string2formula(material_string)
```
* mp.formula2composition(chemical_formula)
* Method to compile chemical formula into data structure containing composition
```
method to compile chemical formula into data structure containing composition
mp.formula2composition(chemical_formula)
```
#### Auxiliary functions
* mp.separate_additives(material_string)
* Extracting snippets of the string recognized as doped elements, stabilizers, coatings, activators, etc.
```
extracts snippets of the string recognized as doped elements, stabilizers, coatings, activators, etc.
mp.separate_additives(material_string)
```
* mp.split_formula_into_compounds(material_string)
* Spliting mixtures, alloys, composites, etc into list of constituting compounds with their fractions
```
splits mixtures, alloys, composites, etc into list of constituting compounds with their fractions
mp.split_formula_into_compounds(material_string)
```
* mp.get_species(material_string)
* Extracting species from material string
```
extract species from material string
mp.get_species(material_string)
```
#### Additional functionality
* mp.build_acronyms_dict(list_of_materials, text)
* Constructing dictionary of acronyms based on provided list of materials strings and text
```
constructs dictionary of acronyms based on provided list of materials strings and text
mp.build_acronyms_dict(list_of_materials, text)
```
* mp.get_elements_values(variable, text)
* Looking for the values of elements variables in the text
```
looks for the values of elements variables in the text
mp.get_elements_values(variable, text)
```
* mp.get_stoichiometric_values(variable, text)
* Looking for the values of the variables for stoichiometric amounts in the text
```
looks for the values of the variables for stoichiometric amounts in the text
mp.get_stoichiometric_values(variable, text)
```
* mp.split_materials_list(material_string)
* Spliting in into list of chemical names material string in the format list of cations+anion
```
for material string in the format list of cations+anion, splits in into list of chemical names
mp.split_materials_list(material_string)
```
* mp.substitute_additives(list_of_additives, data_structure)
* Substituting doped elements into original chemical formula to complete total stoiciometry to integer value
```
substitutes doped elements into original chemical formula to complete total stoiciometry to integer value
mp.substitute_additives(list_of_additives, data_structure)
```
#### Citing
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