It is possible to download DIMEdb directly without going through the DIMEdb web service.
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dimedbyp provides a way to interact with the DIMEdb web service in Python. It provides metabolite queries by name, structure, and adduct information.
Here's a quick example, showing how to retrieve metabolites by id (InChIKey):
from dimedbpy import get_metabolites metabolites = get_metabolites("DOUMFZQKYFQNTF-WUTVXBCWSA-N") for metabolite in metabolites: print metabolite.name
dimedbpy is licensed under the open source MIT licence, and is freely available here.
pyIDICk can calculate the isotopic distribution of a given SMILES string.
Here's an example of how to use the package.
import pyidick # Create Molecule object for H2O m = pyidick.Molecule("O") # Return Molecular Formula m.molecular_formula #Calculate Isotopic Distribution m.isotopic_distribution()
pyIDICK is licensed under the open source MIT licence, and is freely available here.