Bases: object
A class to process and clean different types of chemical structure strings including InChI,
InChIKey, and SMILES.
The class takes a raw input string, determines the intended structure type, and then cleans
the string based on its type.
-
dirty
Raw input string representing a chemical structure.
- Type:
str
-
target
The intended structure type determined from the input string. Could be ‘inchi’, ‘inchikey’,
‘smiles’, or None if no valid type was identified.
- Type:
str
-
cleaned
The cleaned structure string.
- Type:
str
-
__init__(dirty: str)[source]
Constructs a new instance of the SpeciesString class.
- Parameters:
dirty (str) – The raw input string representing a chemical structure.
-
clean()[source]
Clean the input string based on its determined structure type.
-
clean_as_inchi()[source]
Search for valid inchi and harmonize it.
-
clean_as_inchikey()[source]
Search for valid inchikey and harmonize it.
-
clean_as_smiles()[source]
Search for valid smiles and harmonize it.
-
guess_target()[source]
Determine the intended structure type of the input string.
-
looks_like_a_smiles()[source]
Return True if string is made of allowed charcters for smiles.
-
looks_like_an_inchi()[source]
Search for first piece of InChI.
-
looks_like_an_inchikey()[source]
Return True if string has format of inchikey.
