blues.core

class blues.core.MoldenConverter(molden_file)

Bases: object

Converts Molden files into chemical identifier strings.

toinchi()

Returns InChI string of molecule in Molden file.

Returns

InChI representation of molecule.

Return type

str

tolewis()

Returns 2D Lewis structure of molecule in Molden file.

Returns

Array containing the image of the 2D Lewis structure.

Return type

np.ndarray

tosmiles()

Returns SMILES string of molecule in Molden file.

Returns

SMILES representation of molecule.

Return type

str

blues.core.molden2inchi(molden_file)

Uses molden file as input to JANPA and generates an InChI string.

Parameters

molden_file (str) –

Returns

inchi

Return type

str

blues.core.molden2lewis(molden_file, filename=None, save=False)

Uses molden file as input to JANPA and generates a 2D Lewis structure.

Parameters

molden_file (str) –

Returns

lewis

Return type

image

blues.core.molden2smiles(molden_file)

Uses molden file as input to JANPA and generates a smiles string.

Parameters

molden_file (str) –

Returns

smiles

Return type

str