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Can not generate SMILES of compounds from known CAS numbers #82
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In a virtual environment of Python, amended by $ python
Python 3.11.7 (main, Dec 8 2023, 14:22:46) [GCC 13.2.0] on linux
Type "help", "copyright", "credits" or "license" for more information.
>>> import cirpy
>>>
>>> data = ['108-95-2', '3586-12-7', '50-99-7', '57-48-7']
>>>
>>> for entry in data:
... cirpy.resolve(entry, 'smiles')
...
'Oc1ccccc1'
'Nc1cccc(Oc2ccccc2)c1'
'OCC1OC(O)C(O)C(O)C1O'
'OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO'
>>> |
Tried out CIRpy as recommended by nbehrnd above. |
Well, it depends a bit on the chemicals behind the CAS number.
|
@MathewGolding , I made something that lookup pubchem cid based on different identifier (CAS, smiles, inchi, inchi_key). Maybe you can draw to your application: https://github.com/khoivan88/pka_lookup/blob/9705117d70e9162fe4c410d5fa884d550f02bad2/src/pka_lookup_pubchem.py#L44 |
Hello, I recently began using PubChemPy, and thank you for creating this incredible platform! I am attempting to find the SMILES of over 500 compounds via the
get_compound()
function however the only data for my input into the function is a I have is a list of CAS numbers. As far as I can tell, PubChemPy has no way of pulling a compound from the CAS number using theget_compound()
function as CAS numbers are not a valid input for this function.i.e. I have the CAS number "3586-12-7" yet there is not a valid input for this value into the
get_compound()
functionAny help resolving this is massively appreciated!
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