BioSimSpace.Convert.smiles¶
- BioSimSpace.Convert.smiles(smiles_string, add_hydrogens=True, generate_coordinates=True, property_map={})[source]¶
Generate a BioSimSpace Molecule froma SMILES string.
- Parameters:
smiles_string (str) – The molecule in SMILES string format.
add_hydrogens (bool) – Whether or not to automatically add hydrogens.
generate_coordinates (bool) – Whether or not to automatically generate coordinates. Note that generating the coordinates will automatically switch on addition of hydrogens.
property_map (dict) – A dictionary that maps system “properties” to their user defined values. This allows the user to refer to properties with their own naming scheme, e.g. { “charge” : “my-charge” }
- Returns:
molecule – A BioSimSpace molecule.
- Return type: