Skip to content

Latest commit

 

History

History
21 lines (19 loc) · 851 Bytes

README.md

File metadata and controls

21 lines (19 loc) · 851 Bytes
Raw

standardizeUtils

A Python package for standardizing SMILES and InChI strings with PubChem's Standardization Service. Standardization requests are called through PubChem's PUG service.

Installation via pip:

pip install -e 'git+https://github.com/boecker-lab/standardizeUtils/#egg=standardizeUtils'

Examples:

To standardize a single SMILES string using PubChem, use:

from standardizeUtils.standardizeUtils import standardize_structure_with_pubchem
standardize_structure_with_pubchem('OCO', 'smiles')

To standardize multiple SMILES strings with PubChem, use:

from standardizeUtils.standardizeUtils import standardize_structure_list_with_pubchem
smiles_strings = ['OCO', 'CC']
standardize_structure_list_with_pubchem(smiles_strings, 'smiles')