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 Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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