Dear colleagues, I’m doing my Ph.D. in Inorganic Chemistry and part of the job is creating a large database that will be fed into a pandas dataframe in the Mol V3000 format to keep information about bond types and charges on the complexes. The dataframe will be used in machine learning.
During my quest to find the best way to standardize the molecule, so far, it looks that the best way is to use Molecular Graphs (with the molecule represented by edges and nodes) and that RDKit is able to create such representations. So, here are my questions: * Can someone share an example of RDKit used to represent molecules as graphs? * Is it possible to view the resulting tree? Thanks in advance for your valuable hints. -- Henrique C. S. Junior
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