Quick Start

Install cholla_chem with pip directly from the github repo:

pip install git+https://github.com/denovochem/cholla_chem.git

Basic usage

Resolve chemical names to SMILES by passing a string or a list of strings:

from cholla_chem import resolve_compounds_to_smiles

resolved_smiles = resolve_compounds_to_smiles(['aspirin'])

"{'aspirin': 'CC(=O)Oc1ccccc1C(=O)O'}"

See detailed information including which resolver returned which SMILES with detailed_name_dict=True:

from cholla_chem import resolve_compounds_to_smiles

resolved_smiles = resolve_compounds_to_smiles(
    compounds_list=['2-acetyloxybenzoic acid'], 
    detailed_name_dict=True
)

"{'2-acetyloxybenzoic acid': {
    'SMILES': 'CC(=O)Oc1ccccc1C(=O)O',
    'SMILES_source': ['pubchem_default', 'opsin_default'],
    'SMILES_dict': {
        'CC(=O)Oc1ccccc1C(=O)O': ['pubchem_default', 'opsin_default']
    },
    'additional_info': {}
}}"