Molecules from SMILES#
- autode.smiles.smiles.calc_multiplicity(molecule, n_radical_electrons)#
Calculate the spin multiplicity 2S + 1 where S is the number of unpaired electrons. Will only override non-default (unity multiplicity)
- Keyword Arguments:
n_radical_electrons (int | None) –
- Returns:
multiplicity of the molecule
- Return type:
(int)
- autode.smiles.smiles.check_bonds(molecule, bonds)#
Ensure the SMILES string and the 3D structure have the same bonds, but don’t override
- Parameters:
bonds (list) –
- autode.smiles.smiles.init_organic_smiles(molecule, smiles)#
Initialise a molecule from a SMILES string, set the charge, multiplicity ( if it’s not already specified) and the 3D geometry using RDKit
- Parameters:
smiles (str) – SMILES string
- autode.smiles.smiles.init_smiles(molecule, smiles)#
Initialise a molecule from a SMILES string
- Parameters:
smiles (str) – SMILES string