<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN" "http://www.w3.org/TR/html40/loose.dtd"> <html> <head> <title>Module: inchi</title> </head> <body bgcolor="#ffffff"> <p><i><a href="../../../index.html">Table of Contents</a></i></p> <table border="0" cellpadding="5" cellspacing="0" width="100%"> <tr> <th rowspan="2" valign="top" align="left" width="10%" bgcolor="#88bbee"><font color="#000000">Module: inchi</font> </th> <th bgcolor="#88bbee" width="90%" align="right"><font color="#000000">../bkchem/oasa/oasa/inchi.py</font> </th> </tr> <tr> <td> <table border="0" cellpadding="5" cellspacing="0" width="100%"> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="Functions">Functions</a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000"> </font> </th> </tr> <tr> <td> <a href="#file_to_mol">file_to_mol</a><br> <a href="#generate_inchi">generate_inchi</a><br> <a href="#mol_to_file">mol_to_file</a><br> <a href="#mol_to_text">mol_to_text</a><br> <a href="#text_to_mol">text_to_mol</a><br> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="file_to_mol"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">file_to_mol </font> </th> </tr> <tr> <td> <font color="#000088"><pre> file_to_mol ( f ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="generate_inchi"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">generate_inchi </font> </th> </tr> <tr> <td> <font color="#000088"><pre> generate_inchi ( m, program=None, fixed_hs=False, ) </pre></font> <table border="0" cellpadding="5" cellspacing="0" width="100%"> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="Exceptions">Exceptions</a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000"> </font> </th> </tr> <tr> <td> oasa_inchi_error( "InChI program did not create any output InChI" )<br> </td></tr> </table> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="mol_to_file"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">mol_to_file </font> </th> </tr> <tr> <td> <font color="#000088"><pre> mol_to_file ( mol, f ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="mol_to_text"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">mol_to_text </font> </th> </tr> <tr> <td> <font color="#000088"><pre> mol_to_text ( mol, program=None, fixed_hs=False, ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="text_to_mol"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">text_to_mol </font> </th> </tr> <tr> <td> <font color="#000088"><pre> text_to_mol ( text, include_hydrogens=True, mark_aromatic_bonds=False, calc_coords=1, ) </pre></font> </td></tr> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="Classes">Classes</a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000"> </font> </th> </tr> <tr> <td> <table border="0" cellpadding="3" cellspacing="0"> <tr><td valign="top" align="left"><p><a href="inchi/inchi.html">inchi</a></p></td><td valign="top" align="left"></td></tr> <tr><td valign="top" align="left"><p><a href="inchi/inchi_popen.html">inchi_popen</a></p></td><td valign="top" align="left"></td></tr> <tr><td valign="top" align="left"><p><a href="inchi/inchi_popen2.html">inchi_popen2</a></p></td><td valign="top" align="left"></td></tr> </table> </td></tr> </td></tr> </table> </td> </tr> </table> <hr> <p><i><a href="../../../index.html">Table of Contents</a></i></p> <font size="-2"><i>This document was automatically generated on Tue Dec 12 13:46:43 2006 by <a href="http://happydoc.sourceforge.net">HappyDoc</a> version 2.1</i></font> </body> </html>