<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN" "http://www.w3.org/TR/html40/loose.dtd"> <html> <head> <title>Module: interactors</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: interactors</font> </th> <th bgcolor="#88bbee" width="90%" align="right"><font color="#000000">../bkchem/interactors.py</font> </th> </tr> <tr> <td> <p>here reside functions that implement a glue between application or paper (main.py or paper.py) and the dialogs (dialogs.py)</p> <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> <table border="0" cellspacing="2" cellpadding="2" width="100%"> <tr> <td align="LEFT" valign="TOP"> <a href="#ask_display_form_for_selected">ask_display_form_for_selected</a><br> <a href="#ask_id_for_selected">ask_id_for_selected</a><br> <a href="#ask_inchi_program_path">ask_inchi_program_path</a><br> <a href="#ask_name_for_selected">ask_name_for_selected</a><br> <a href="#atoms_to_linear_fragment">atoms_to_linear_fragment</a><br> <a href="#check_validity">check_validity</a><br> <a href="#compute_oxidation_number">compute_oxidation_number</a><br> </td> <td align="LEFT" valign="TOP"> <a href="#convert_selected_to_linear_fragment">convert_selected_to_linear_fragment</a><br> <a href="#create_fragment_from_selected">create_fragment_from_selected</a><br> <a href="#log_atom_type">log_atom_type</a><br> <a href="#save_as_template">save_as_template</a><br> <a href="#select_language">select_language</a><br> <a href="#set_atom_number">set_atom_number</a><br> <a href="#view_fragments">view_fragments</a><br> </td> </tr> </table> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="ask_display_form_for_selected"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">ask_display_form_for_selected </font> </th> </tr> <tr> <td> <font color="#000088"><pre> ask_display_form_for_selected ( paper ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="ask_id_for_selected"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">ask_id_for_selected </font> </th> </tr> <tr> <td> <font color="#000088"><pre> ask_id_for_selected ( paper ) </pre></font> <p>opens dialog for input of molecule ID and sets it</p> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="ask_inchi_program_path"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">ask_inchi_program_path </font> </th> </tr> <tr> <td> <font color="#000088"><pre> ask_inchi_program_path () </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="ask_name_for_selected"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">ask_name_for_selected </font> </th> </tr> <tr> <td> <font color="#000088"><pre> ask_name_for_selected ( paper ) </pre></font> <p>opens dialog for input of molecule name and sets it</p> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="atoms_to_linear_fragment"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">atoms_to_linear_fragment </font> </th> </tr> <tr> <td> <font color="#000088"><pre> atoms_to_linear_fragment ( mol, vs, bond_length=10, ) </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> ValueError, "the vertices do not define connected subgraph"<br> excs.bkchem_graph_error("circular_selection", _( "The selected part of a molecule is a whole ring, there is no way to linearize it" ) )<br> </td></tr> </table> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="check_validity"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">check_validity </font> </th> </tr> <tr> <td> <font color="#000088"><pre> check_validity ( mols ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="compute_oxidation_number"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">compute_oxidation_number </font> </th> </tr> <tr> <td> <font color="#000088"><pre> compute_oxidation_number ( paper ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="convert_selected_to_linear_fragment"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">convert_selected_to_linear_fragment </font> </th> </tr> <tr> <td> <font color="#000088"><pre> convert_selected_to_linear_fragment ( paper ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="create_fragment_from_selected"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">create_fragment_from_selected </font> </th> </tr> <tr> <td> <font color="#000088"><pre> create_fragment_from_selected ( paper ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="log_atom_type"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">log_atom_type </font> </th> </tr> <tr> <td> <font color="#000088"><pre> log_atom_type ( vtype ) </pre></font> <p>according to vtype tells the user how an atom text was interpreted</p> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="save_as_template"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">save_as_template </font> </th> </tr> <tr> <td> <font color="#000088"><pre> save_as_template ( paper ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="select_language"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">select_language </font> </th> </tr> <tr> <td> <font color="#000088"><pre> select_language ( paper ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="set_atom_number"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">set_atom_number </font> </th> </tr> <tr> <td> <font color="#000088"><pre> set_atom_number ( atoms ) </pre></font> <tr> <th bgcolor="#99ccff" rowspan="2" valign="top" align="left" width="20%" > <font color="#000000"> <a name="view_fragments"></a> </font> </th> <th bgcolor="#99ccff" valign="top" align="left" width="80%" > <font color="#000000">view_fragments </font> </th> </tr> <tr> <td> <font color="#000088"><pre> view_fragments ( paper ) </pre></font> </td></tr> </td></tr> </table> </td> </tr> 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