Function FROWNS

This Appendix contains structured query language (SQL) functions and tables too large or complex for the explanatory nature of the earlier chapters. These functions and tables are practical, rather than explanatory. They all follow PostgreSQL syntax. Some of them require the core functions described in Chapter 7 of this book, for example, match, cansmiles, and count matches. Those functions are available in the CHORD product from gNova, Inc. This Appendix also contains a PerlMol implementation, a FROWNS implementation, and an OpenBabel implementation of the core functions for PostgreSQL. 

FROWNS python modules are used to show a second way in which the core functions might be implemented. The following plpythonu code extends PostgreSQL with most of the core functions described in Chapter 7. The isosmiles and keksmiles functions are not included here because of limitations of FROWNS. 

Create Or Replace Function frowns.valid(smi Text) Returns Boolean As EOPY ... 

Create Or Replace Function frowns.smiles to molfile(smi Text, name Text, coords Numeric ] [] ) Returns Text As EOPY from frowns import Smiles... 

Create Type frowns. named j roperty As (name Text, value Text) Create Or Replace Function frowns.molfile properties(molfile Text) Returns Setof f rowns. named j roperty As EOPY from frowns import MDL import StringlO... 

Create or Replace FUNCTION frowns.contains(Bit, Bit) Returns Boolean As EOSQL ... 

Create Or Replace Function frowns,molfile mol(molfile Text) Returns... 

Assume that the code above is stored in a file named frowns-core.sql. In order to install these functions into a database named mydb, the following linux command would be used. 

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