PubChemPy
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mcs07
Python wrapper for the PubChem PUG REST API.
Hi, Thank you for so useful library. One question, I am seeing as in request advance mode it's possible obtaing the doseresponse, I would like to obtain the therapeutic dose...
Running Linux Debian 12/bookworm (branch testing), I found some of the notebooks still anticipating legacy Python 2; e.g., using `print` as a statement instead as a function, or anticipating an...
Dear all, Is it possible to get the mol block coordinates of a query structure? Bests
Some substances data source in Pubchem does not provides compound value while other data source provides. In this case, to_dataframe or to_dict funtion generate error no "compound" ex: substance search...
Running this code from the [documentation](https://pubchempy.readthedocs.io/en/stable/guide/searching.html): `pcp.get_compounds('CC', searchtype='superstructure', listkey_count=3)` Generates the following error: > > Traceback (most recent call last): > File "", line 1, in > File "c:\Python27\lib\site-packages\pubchempy.py", line...
Some data in Pubchem does not provides compound value while other data source provides. In this case, to_dataframe or to_dict funtion generate error no "compound" """ Some substances of pubchem...
Hey, I am trying to search pubchem for similar compounds with this call: `similars = pcp.get_compounds(smile, 'smiles', searchtype='similarity', threshold=0.7, as_dataframe=True)` This works well for some SMILES, for example for "Cc1noc(C)c1Br"....
Hi, How can we extract dielectric constant of of a solvent (say water) from the pubchem. I tried the code given in the manual for properties like MolecularWeight, HBondDonorCount etc...
By the previous commmit, the documentation still included the old Python2 print statement. It has been superseeded by Python3's print function this commit adopts. On occasion, the results querring the...
If there is an easy option to toggle this one on, I would like to suggest to equally offer the documentation on readthedocs.io as an (offline) .pdf file for local...