On 12/01/2017 11:55 AM, Tim Dudgeon wrote:
> In what way? Given a single PubChem compound or substance ID you just
> want to pull the smiles or molfile into RDKit?

Furthermore what's your definition of "a compound"? If it includes
stereochemistry, pubchem usually has 3d mol files, except where it doesn't.

Dimitri Maziuk
BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu

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