`chemprop.utils.utils`#

Module Contents#

Enum where members are also (and must be) strings

`make_mol`(smi, keep_h, add_h)	build an RDKit molecule from a SMILES string.
`pretty_shape`(shape)	Make a pretty string from an input shape

class chemprop.utils.utils.EnumMapping[source]#

Bases: enum.StrEnum

Enum where members are also (and must be) strings

classmethod get(name)[source]#

classmethod keys()[source]#

classmethod values()[source]#

classmethod items()[source]#

chemprop.utils.utils.make_mol(smi, keep_h, add_h)[source]#

build an RDKit molecule from a SMILES string.

Parameters:

smi (str) – a SMILES string.
keep_h (bool) – whether to keep hydrogens in the input smiles. This does not add hydrogens, it only keeps them if they are specified
add_h (bool) – whether to add hydrogens to the molecule

Returns:

the RDKit molecule.

Return type:

Chem.Mol

chemprop.utils.utils.pretty_shape(shape)[source]#

Make a pretty string from an input shape

Example

>>> X = np.random.rand(10, 4)
>>> X.shape
(10, 4)
>>> pretty_shape(X.shape)
'10 x 4'