fuellib.rdk.mol

RDKit Mol-related utilities and functions for the FuelLib package.

Functions

atom_counts	Count the number of each type of atom in mol.
count_aromatic_rings	Count the number of aromatic rings in mol.
from_inchi	Instantiate an RDKit Mol object from an InChI string.
from_smiles	Instantiate an RDKit Mol object from a SMILES string.
has_aromatic	Check if mol contains any aromatic atoms.
has_branch	Check if mol contains any branches.
has_double_bond	Check if mol contains any double bonds.
has_fused_rings	Check if mol contains any fused systems of a specific number of rings.
has_ring	Check if mol contains any ring structures.
hill_formula	Get the Hill formula representation of mol.
inchi	Get the InChI string representation of mol.
molecular_weight	Calculate the molecular weight of mol.
smiles	Get the SMILES string representation of mol.
smiles_to_inchi	Convert a SMILES string to an InChI identifier.