Try to use mmpdb v3.1 #RDKit #MMPDB #cheminformatics

As many RDKitters know that Andrew released new version of MMPDB! Recent version of MMPDB has lots of useful methods, one of the generate method it can generate new molecules from given smiles. The method can generate not only all possible molecules from MMPDB but also constrained molecules with options, ‘–query’ and ‘–constant’. ‘–query’ option

SQL query for CHEMBL21

It was just memorandum for my self. PostgreSql can save sql result as csv using COPY( sql statement ) TO ‘filelocation/filename’ And ‘\i file.sql’ command can execute SQL from file. https://www.postgresql.org/docs/9.1/static/app-psql.html