[Zinc-fans] Pubchem vs ZINC

Huadong Gai hgai1 at yahoo.com
Tue Nov 11 15:00:04 PST 2008


I am trying to match compounds in Pubchem with the purchasable compounds in ZINC using the SMILES string. I found about 70,000 compounds and I expect a lot more. 
Are there any differences between the ZINC SMILES and the Openeye Canonical or Isomeric SMILES strings in Pubchem? I do not know much about SMILES.
What would be a good way to build a cross reference table between COMPOUND_CID in Pubchem and ZINC ID? Is it available anywhere?

Thanks.

H. Gai

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