graph_from_pubchem()

[schatzsc]

The graph_from_pubchem() routine generates a NetworkX graph by directly querying PubChem for a particular compound ID (CID) without a detour via a molfile

Requires network connection

So far tested on a couple of hundred random-selected PubChem entries

Needs more checks for input validity:

• Currently only checks if CID > 0 but not if CID is within upper limit
• Assumes that bonds and atoms read form a valid graph and all required node attributes are included
• Does not assign element_color according to Jmol definitions so far

[schatzsc]

Here is a short tool which uses graph_from_pubchem() to query a couple of hundred PubChem entries at random and displays different information, including graphics.

pubchem_reader.zip