molecule-resolver 0.2.1

A package to use several web services to find molecule structures, synonyms and CAS.

MoleculeResolver

A python package allowing to use several web services to find molecule structures/names/CAS based on their identifiers such as name, CAS, SMILES, InChI, etc.

Installation

The package is available on pypi.

pip install molecule-resolver

Usage

Other examples available in apply.py, it is supposed to be called as context manager:

with MoleculeResolver(available_service_API_keys={'chemeo': 'YOUR_API_KEY'}) as cf:
    molecule = cf.find_single_molecule_cross_checked(['ethanol'], ['name'], minimum_number_of_cross_checks=1)

If you call it with as a context manager it will automatically silence all output from rdkit, as this can be substantial when parsing the data from the different web services.

If you want to have more control over what is muted from the rdkit output, you can also use the MoleculeResolver class like so:

from moleculeresolver.rdkitmods import disabling_rdkit_logger

with disabling_rdkit_logger(mute_errors = True, mute_warning = True, mute_info = True, mute_debug = True):
    cf = MoleculeResolver(available_service_API_keys={'chemeo': 'YOUR_API_KEY'})
    molecule = cf.find_single_molecule_cross_checked(['ethanol'], ['name'], minimum_number_of_cross_checks=1)

Under moleculeresolver.rdkitmods you will find the disabling_rdkit_logger class which can be used as a context manager or as a decorator that you can use if you want to mute input on one function alone.

from moleculeresolver.rdkitmods import disabling_rdkit_logger

@disabling_rdkit_logger(mute_errors = True, mute_warning = True, mute_info = True, mute_debug = True)
def yourfunction():
    pass