Substructure search with SMARTS query against ChEMBLDB #rdkit #razi #pychembldb

Recently I often use razi for making structure search because it is very easy to integrate many workflow written in python. Today I would like to show how to perform substructure search with SMARTS query in ChEMBL. Because I’m modifying pychembldb to integrate razi for enabling structure search in pychembldb. To perform substructure seach withContinue reading “Substructure search with SMARTS query against ChEMBLDB #rdkit #razi #pychembldb”

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Integration razi and pychembldb #RDKit #Chemoinformatics #razi #sqlalchemy #ChEMBL

As you know, sqlalchemy is very useful ORM of python. I love the package and also chemoinformatician is familiar to ChEMBLDB I think. There are very useful package for these people one is razi and the other is pychembldb. Razi is chemical cartridge for postgressql with rdkit functionality and pychembldb is python wrapper of ChEMBLDBContinue reading “Integration razi and pychembldb #RDKit #Chemoinformatics #razi #sqlalchemy #ChEMBL”