Data validation#
Standardizing SMILES#
MolVS is a molecule validation and standardization package for Python. To install it:
$ conda config --add channels conda-forge
$ conda install molvs
Use it to standardize a SMILES string:
from molvs import standardize_smiles
standardize_smiles('C[n+]1c([N-](C))cccc1')
# 'CN=c1ccccn1C'