PubChemPy
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mcs07
Python wrapper for the PubChem PUG REST API.
Is there any possibility to obtain compounds by searching for a specific activity? For example, I want all compounds deposited as **Antiviral** and **Active** in bioassays.
Dear team, I am trying to calculate the principal moment of inertia (PMI) of a compound in PubChem. Is there a way to get this property directly from the script?...
Hi, I was checking the code behind the PubChem fingerprint generation. I did some comparisons between fingerprints calculated with your code and those calculated with PyFingerprint which uses the cdk...
Hi, is there any way I could search for compounds like I do with the search bar? That is, I input a string and the list of results would be...
/opt/homebrew/Caskroom/miniconda/base/envs/iMolpro/lib/python3.11/site-packages/pubchempy.py:563: SyntaxWarning: "is not" with a literal. Did you mean "!="? if self.charge is not 0:
Dear developers, Hello, I have a requirement to download the Chemical and Physical Properties of compounds from PubChem, such as the ones listed on this page https://pubchem.ncbi.nlm.nih.gov/compound/240#section=Chemical-and-Physical-Properties. However, I can...
Dear Developer, Hello. We use PubChemPy to obtain isomeric SMILES for our daily research. It has been very helpful, and I greatly appreciate it. To ensure the accuracy of the...
Dear authors, Could you share me with a scricpt that can query pubchem CID of thousands of compounds by CAS numbers (using a text file containing a list of CAS...
The following example from PCP documentation: `import pubchempy as pcp c = pcp.Compound.from_cid(5090) print(c.molecular_formula)` results in `SSLCertVerificationError Traceback (most recent call last) File c:\Python312\Lib\urllib\request.py:1344, in AbstractHTTPHandler.do_open(self, http_class, req, **http_conn_args) [1343](file:///C:/Python312/Lib/urllib/request.py:1343)...
