Hey guys, i want to search against PubChem and Chembl with the RDKit to find similar compound for example with an tanimoto over 85%.
I have seen that the DbCLI is the right way for me because i want to search against the sdfiles and not in the database. At the moment i "create the db" for chembl with this command: python $RDBASE/Projects/DbCLI/CreateDb.py --dbDir=chembl --molFormat=sdf chembl_13.sdf It this the right way because it takes a long time and it isnt finished after 4 hours. And could i do this with pubchem in the same way? Jochen ------------------------------------------------------------------------------ This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
