Input¶
This submodule provides functions used to initialize a pyCRS.Molecule.
-
Input.
read_smiles
(smiles: str) → pyCRS_internal.Molecule¶ - Parameters
smiles (
string
) – the SMILES string to be used
Example
import pyCRS mol = pyCRS.Input.read_smiles("c1ccccc1(OCC)") mol = pyCRS.Input.read_smiles("c1cccccdfg1(OCC)") print ("Check if the molecule is valid:", mol.is_valid)
-
Input.
read_sdf
(filename: str) → pyCRS_internal.Molecule¶ - Parameters
filename (
string
) – the .sdf file containing the input molecule
Example
import pyCRS mol = pyCRS.Input.read_sdf("molecule.sdf")