(self, smiles, extra_chars=[], extra_pad=5)
Performs extraction of the charset and length of a SMILES datasets
        and sets self.pad and self.charset
        #Arguments
            smiles: Numpy array or Pandas series containing smiles as strings
            extra_chars: List of extra chars to add to the charset
            (e.g. "\\\\" when "/" is present)
            extra_pad: Extra padding to add before or after the
            SMILES vectorization
Performs extraction of the charset and length of a SMILES datasets
        and sets self.pad and self.charset
        #Arguments
            smiles: Numpy array or Pandas series containing smiles as strings
            extra_chars: List of extra chars to add to the charset
            (e.g. "\\\\" when "/" is present)
            extra_pad: Extra padding to add before or after the
            SMILES vectorization
Performs extraction of the charset and length of a SMILES datasets and sets self . pad and self . charset #Arguments smiles : Numpy array or Pandas series containing smiles as strings extra_chars : List of extra chars to add to the charset ( e . g . \\\\ when / is present ) extra_pad : Extra padding to add before or after the SMILES vectorization
def fit(self, smiles, extra_chars=[], extra_pad=5):
        """Performs extraction of the charset and length of a SMILES datasets
        and sets self.pad and self.charset
        #Arguments
            smiles: Numpy array or Pandas series containing smiles as strings
            extra_chars: List of extra chars to add to the charset
            (e.g. "\\\\" when "/" is present)
            extra_pad: Extra padding to add before or after the
            SMILES vectorization
        """
        charset = set("".join(list(smiles)))
        self.charset = "".join(charset.union(set(extra_chars)))
        self.pad = max([len(smile) for smile in smiles]) + extra_pad
def fit ( self , smiles , extra_chars = [ ] , extra_pad = 5 ) : charset = set ( "" . join ( list ( smiles ) ) ) self . charset = "" . join ( charset . union ( set ( extra_chars ) ) ) self . pad = max ( [ len ( smile ) for smile in smiles ] ) + extra_pad