Question: all unique compound structure (SMILES) of PubChem Database
1
gravatar for ajingnk
4.0 years ago by
ajingnk120
United States
ajingnk120 wrote:

Hi everyone,

I want to get all unique compound structures of PubChem Database. I have download SDF file for PubChem, but it is 45G after gzip. If I convert all SDF file to SMILES, that won't be easy... Is there any way to retrieve all SMILES for the whole PubChem?

 

 

Thanks,Jing

pubchem compound • 2.5k views
ADD COMMENTlink modified 4.0 years ago • written 4.0 years ago by ajingnk120
1
gravatar for ajingnk
4.0 years ago by
ajingnk120
United States
ajingnk120 wrote:

In case someone also needs it, PubChem has InCHI data for all compound.

The FTP InCHI data can be downloaded from the following FTP directory: ftp://ftp.ncbi.nlm.nih.gov/pubchem/Compound/Extras/CID-InChI-Key.gz

ADD COMMENTlink written 4.0 years ago by ajingnk120
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