1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
|
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head><meta http-equiv="Content-Type" content="text/html;charset=utf-8">
<title>Todo List</title>
<link href="/site.css" rel="stylesheet" type="text/css">
<link href="doxygen.css" rel="stylesheet" type="text/css">
<link href="tabs.css" rel="stylesheet" type="text/css">
<script type="text/javascript" src="search/search.js"></script>
<link href="search/search.css" rel="stylesheet" type="text/css"/>
</head>
<body>
<!--#include file="header.html" -->
<!-- Generated by Doxygen 1.7.5.1 -->
<script type="text/javascript">
var searchBox = new SearchBox("searchBox", "search",false,'Search');
</script>
<div id="navrow1" class="tabs">
<ul class="tablist">
<li><a href="index.shtml"><span>Main Page</span></a></li>
<li class="current"><a href="pages.shtml"><span>Related Pages</span></a></li>
<li><a href="modules.shtml"><span>Modules</span></a></li>
<li><a href="namespaces.shtml"><span>Namespaces</span></a></li>
<li><a href="annotated.shtml"><span>Classes</span></a></li>
<li><a href="files.shtml"><span>Files</span></a></li>
<li><a href="examples.shtml"><span>Examples</span></a></li>
<li>
<div id="MSearchBox" class="MSearchBoxInactive">
<span class="left">
<img id="MSearchSelect" src="search/mag_sel.png"
onmouseover="return searchBox.OnSearchSelectShow()"
onmouseout="return searchBox.OnSearchSelectHide()"
alt=""/>
<input type="text" id="MSearchField" value="Search" accesskey="S"
onfocus="searchBox.OnSearchFieldFocus(true)"
onblur="searchBox.OnSearchFieldFocus(false)"
onkeyup="searchBox.OnSearchFieldChange(event)"/>
</span><span class="right">
<a id="MSearchClose" href="javascript:searchBox.CloseResultsWindow()"><img id="MSearchCloseImg" border="0" src="search/close.png" alt=""/></a>
</span>
</div>
</li>
</ul>
</div>
</div>
<div class="header">
<div class="headertitle">
<div class="title">Todo List </div> </div>
</div>
<div class="contents">
<div class="textblock"><dl class="reflist">
<dt><a class="anchor" id="_todo000009"></a>File <a class="el" href="bondtyper_8cpp.shtml">bondtyper.cpp</a> </dt>
<dd>Needs to add aromatic ring bond order assignment. Eventually need to migrate OBMol::PerceiveBondOrders(), OBMol::ConnectTheDots(), and possibly some of the Kekulize routines </dd>
<dt><a class="anchor" id="_todo000013"></a>Member <a class="el" href="classOpenBabel_1_1matrix3x3.shtml#a031b9641f48f7639949cad29a6a99109">matrix3x3::PlaneReflection</a> (const vector3 &norm)</dt>
<dd>Replace this method with a more fool-proof version. </dd>
<dt><a class="anchor" id="_todo000014"></a>Member <a class="el" href="classOpenBabel_1_1matrix3x3.shtml#ae2b83cb7b73473405cd57594c88f541c">matrix3x3::RotAboutAxisByAngle</a> (const vector3 &axis, const double angle)</dt>
<dd>Replace this method with a more fool-proof version. </dd>
<dt><a class="anchor" id="_todo000008"></a>Member <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a63258442848bd8e29e0d5224e145ad83">OBAtom::IsChiral</a> ()</dt>
<dd></dd>
<dt><a class="anchor" id="_todo000011"></a>Member <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a7bc49547f1ea2ebf09864495d324fe67">OBForceField::UpdatePairsSimple</a> ()</dt>
<dd>set the criteria as squared values </dd>
<dt><a class="anchor" id="_todo000004"></a>Member <a class="el" href="classOpenBabel_1_1OBRing.shtml#a1c74fed3a281f591495387ec5fb0a050">OBRing::IsAromatic</a> ()</dt>
<dd>This method uses implicit bonding -- bond info is not stored in OBRing </dd>
<dt><a class="anchor" id="_todo000005"></a>Member <a class="el" href="classOpenBabel_1_1OBRing.shtml#acf3841f44863af6030c02f54a10ba635">OBRing::IsMember</a> (OBBond *b)</dt>
<dd>This method uses implicit bonding -- bond info is not stored in OBRing </dd>
<dt><a class="anchor" id="_todo000002"></a>Class <a class="el" href="classOpenBabel_1_1OBSymmetryData.shtml">OBSymmetryData</a> </dt>
<dd>Add support for translation between symbol notations. Add symmetry perception routines. </dd>
<dt><a class="anchor" id="_todo000003"></a>Member <a class="el" href="classOpenBabel_1_1OBTorsionData.shtml#a67bda850335747e7ac5d66629bda0a67">OBTorsionData::Clone</a> (OBBase *) const </dt>
<dd>Needs to be updated to rebase atom pointers (or use indexes) </dd>
<dt><a class="anchor" id="_todo000012"></a>Member <a class="el" href="namespaceOpenBabel.shtml#a3d3039fda855c4c8c37c8345f0b51a64">OpenBabel::SetRotorToAngle</a> (double *c, OBAtom **ref, double ang, vector< int > atoms)</dt>
<dd>This code is identical to OBMol::SetTorsion() and should be combined </dd>
<dt><a class="anchor" id="_todo000007"></a>Member <a class="el" href="group__stereo.shtml#gab85c5ef4c9416ee7af02b21658fe9de2">OpenBabel::TetrahedralFrom2D</a> (OBMol *mol, const OBStereoUnitSet &stereoUnits, bool addToMol=true)</dt>
<dd>document bond property interpretation! </dd>
<dt><a class="anchor" id="_todo000015"></a>Member <a class="el" href="namespaceOpenBabel.shtml#a00e2879019f2fb0fc689a7e5cb5d2008">OpenBabel::vectorAngle</a> (const vector3 &v1, const vector3 &v2)</dt>
<dd>Replace this method with a more fool-proof version. </dd>
<dt><a class="anchor" id="_todo000006"></a>Member <a class="el" href="classOpenBabel_1_1vector3.shtml#ab879d8d94111c53fd9b9013fb9345734">vector3::operator*=</a> (const matrix3x3 &)</dt>
<dd>Currently unimplemented </dd>
</dl>
</div></div>
<!-- window showing the filter options -->
<div id="MSearchSelectWindow"
onmouseover="return searchBox.OnSearchSelectShow()"
onmouseout="return searchBox.OnSearchSelectHide()"
onkeydown="return searchBox.OnSearchSelectKey(event)">
<a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(0)"><span class="SelectionMark"> </span>All</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(1)"><span class="SelectionMark"> </span>Classes</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(2)"><span class="SelectionMark"> </span>Namespaces</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(3)"><span class="SelectionMark"> </span>Files</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(4)"><span class="SelectionMark"> </span>Functions</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(5)"><span class="SelectionMark"> </span>Variables</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(6)"><span class="SelectionMark"> </span>Typedefs</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(7)"><span class="SelectionMark"> </span>Enumerations</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(8)"><span class="SelectionMark"> </span>Enumerator</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(9)"><span class="SelectionMark"> </span>Friends</a><a class="SelectItem" href="javascript:void(0)" onclick="searchBox.OnSelectItem(10)"><span class="SelectionMark"> </span>Defines</a></div>
<!-- iframe showing the search results (closed by default) -->
<div id="MSearchResultsWindow">
<iframe src="javascript:void(0)" frameborder="0"
name="MSearchResults" id="MSearchResults">
</iframe>
</div>
</div><!-- end content -->
<!--#include file="footer.html" -->
<div id="footer">
<hr size="1">
<img src="http://openbabel.org/babel256.png" width="136" height="127" alt="" style="float: left;" />
<p>This file is part of the documentation for <a href="http://openbabel.org/wiki/">Open Babel</a>, version 2.3.</p>
<div class="bottom">
Documentation copyright © 1998-2007, the <a href="http://openbabel.org/wiki/THANKS">Open Babel Developers</a>.<br>
Open Babel is hosted by: <a href="http://sourceforge.net">
<img src="http://sourceforge.net/sflogo.php?group_id=40728"
width="88" height="31" border="0" alt="SourceForge Logo"></a><br>
Generated on Thu Oct 13 2011 16:08:08 by <a href="http://www.doxygen.org/"><img src="doxygen.png" alt="doxygen" align="middle" border="0"></a> 1.7.5.1.
</div>
</body>
</html>
|
