OpenBabel matches function

Create Or Replace Function openbabel.matches(smi Text, sma Text) Returns Boolean As EOPY import openbabel obc = openbabel.OBConversion() mol = openbabel.OBMol() obc.SetlnFormat("smi") if obc.Readstring(mol, smi) ... 

Create Or Replace Function openbabel.list matches(Text, Text) Returns Integer ] As EOSQL ... 

Create Or Replace Function openbabel.molfile mol(molfil Text) Returns openbabel.mol As EOPY import openbabel obc = openbabel.OBConversion() mol = openbabel.OBMol() obc.SetlnAndOutFormats("sdf", "can") if obc.Readstring(mol, molfil) title = mol.GetTitle() mol.SetTitle("") cansmi = obc.WriteString(mol,1) pat = openbabel.OBSmartsPattern() if pat.Init(cansmi) if pat.Match(mol) map = (pat.GetUMapList())[0]... 

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. 

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