A package to calculate molecule statistics by their smile encoding.
Project description
smilestats
This is a small library that provides functions to calculate certain molecule features using the SMILES encoding. The library uses the pysmiles package to read molecules encoded in SMILES as graphs.
Installation
Requirements are Python 3.8 or higher version. To install the package from PyPI, run this command:
pip install smilestats
Example
from smilestats import aromatic_ring_count
print(aromatic_ring_count('Cc1cc(O)ccc1O'))
# 1
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