README.md

Convert between molecular names and SMILES

Search the smiles by name or search the name by smiles using pubchempy. For more information: http://pubchempy.readthedocs.io

1.Install the Pubchempy

Pubchempy is a python wrapper for the PubChem PUG REST API. The original codes are placed in the directory named "pubchempy" Two simple ways to install the pubchempy:

>>> pip install pubchempy
>>> conda install -c mcs07 pubchempy

2.Search the SMILES by name/CAS

Search the SMILES of Glucose

>>> from pubchempy import get_compounds
>>> results = get_compounds('Glucose', 'name')
>>> print(results)
[Compound(79025), Compound(5793), Compound(64689), Compound(206)]
>>> print(results[0].isomeric_smiles)
>>> C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O

Search by CAS

>>> results = get_compounds('81982-32-3', 'name')
>>> results
[Compound(71253)]
>>> print(results[0].isomeric_smiles)
'CNS(=O)(=O)C1=C(C=C(C(=C1)C(=O)NCC2CCCN2CC=C)OC)N'

3.Search the synonyms/iupac_name by SMILES

>>> c = get_compounds('C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1', 'smiles')
>>> c
[Compound(1318)]
>>> c[0].iupac_name
'1,10-phenanthroline'
>>> c[0].synonyms
['1,10-phenanthroline',
 'o-phenanthroline',
 '66-71-7',...]

3.Search by cid

>>> from pubchempy import Compound
>>> c = Compound.from_cid(5090)
>>> print(c.isomeric_smiles)
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3

Other ways to convert between molecular names and SMILES

PubChem Identifier Exchange Service:

ID exchange service support by pubchem.

ChemPy:

A package written in Python.

openmolecules:

This page lets you easily convert compound names, IUPAC names, SMILES codes and CAS numbers into chemical structures.

ChemAxon:

Convert name to structure by toolkits of ChemAxon.

chemspipy:

Python wrapper for the ChemSpider API.