rdkit-doc 201603.5-2 / usr / share / doc / rdkit / html / Overview.html

This file is indexed.

/usr/share/doc/rdkit/html/Overview.html is in rdkit-doc 201603.5-2.

This file is owned by root:root, with mode 0o644.

The actual contents of the file can be viewed below. 

  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
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN"
  "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">


<html xmlns="http://www.w3.org/1999/xhtml">
  <head>
    <meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
    
    <title>An overview of the RDKit &#8212; The RDKit 2016.04.1 documentation</title>
    
    <link rel="stylesheet" href="_static/sphinxdoc.css" type="text/css" />
    <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
    
    <script type="text/javascript">
      var DOCUMENTATION_OPTIONS = {
        URL_ROOT:    './',
        VERSION:     '2016.04.1',
        COLLAPSE_INDEX: false,
        FILE_SUFFIX: '.html',
        HAS_SOURCE:  true
      };
    </script>
    <script type="text/javascript" src="_static/jquery.js"></script>
    <script type="text/javascript" src="_static/underscore.js"></script>
    <script type="text/javascript" src="_static/doctools.js"></script>
    <link rel="index" title="Index" href="genindex.html" />
    <link rel="search" title="Search" href="search.html" />
    <link rel="top" title="The RDKit 2016.04.1 documentation" href="index.html" />
    <link rel="next" title="Installation" href="Install.html" />
    <link rel="prev" title="The RDKit Documentation" href="index.html" /> 
  </head>
  <body role="document">
    <div class="related" role="navigation" aria-label="related navigation">
      <h3>Navigation</h3>
      <ul>
        <li class="right" style="margin-right: 10px">
          <a href="genindex.html" title="General Index"
             accesskey="I">index</a></li>
        <li class="right" >
          <a href="Install.html" title="Installation"
             accesskey="N">next</a> |</li>
        <li class="right" >
          <a href="index.html" title="The RDKit Documentation"
             accesskey="P">previous</a> |</li>
        <li class="nav-item nav-item-0"><a href="index.html">The RDKit 2016.04.1 documentation</a> &#187;</li> 
      </ul>
    </div>
      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
        <div class="sphinxsidebarwrapper">
            <p class="logo"><a href="index.html">
              <img class="logo" src="_static/logo.png" alt="Logo"/>
            </a></p>
<h3><a href="index.html">Table Of Contents</a></h3>
<ul class="current">
<li class="toctree-l1 current"><a class="current reference internal" href="#">An overview of the RDKit</a><ul>
<li class="toctree-l2"><a class="reference internal" href="#what-is-it">What is it?</a><ul>
<li class="toctree-l3"><a class="reference internal" href="#open-source-toolkit-for-cheminformatics">Open source toolkit for cheminformatics</a></li>
<li class="toctree-l3"><a class="reference internal" href="#operational">Operational:</a></li>
<li class="toctree-l3"><a class="reference internal" href="#history">History:</a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="#functionality-overview">Functionality overview</a></li>
<li class="toctree-l2"><a class="reference internal" href="#basics">Basics</a><ul>
<li class="toctree-l3"><a class="reference internal" href="#d">2D</a></li>
<li class="toctree-l3"><a class="reference internal" href="#id1">3D</a></li>
<li class="toctree-l3"><a class="reference internal" href="#integration-with-other-open-source-projects">Integration with other open-source projects</a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="#the-contrib-directory">The Contrib Directory</a><ul>
<li class="toctree-l3"><a class="reference internal" href="#lef-local-environment-fingerprints">LEF: Local Environment Fingerprints</a></li>
<li class="toctree-l3"><a class="reference internal" href="#m-kossner">M_Kossner</a></li>
<li class="toctree-l3"><a class="reference internal" href="#pbf-plane-of-best-fit">PBF: Plane of best fit</a></li>
<li class="toctree-l3"><a class="reference internal" href="#mmpa-matched-molecular-pairs">mmpa: Matched molecular pairs</a></li>
<li class="toctree-l3"><a class="reference internal" href="#sa-score-synthetic-assessibility-score">SA_Score: Synthetic assessibility score</a></li>
<li class="toctree-l3"><a class="reference internal" href="#fraggle-a-fragment-based-molecular-similarity-algorithm">fraggle: A fragment-based molecular similarity algorithm</a></li>
<li class="toctree-l3"><a class="reference internal" href="#pzc-tools-for-building-and-validating-classifiers">pzc: Tools for building and validating classifiers</a></li>
<li class="toctree-l3"><a class="reference internal" href="#conformerparser-parser-for-amber-trajectory-files">ConformerParser: parser for Amber trajectory files</a></li>
<li class="toctree-l3"><a class="reference internal" href="#np-score-natural-product-likeness-score">NP_Score: Natural-product likeness score</a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="#footnotes">Footnotes</a></li>
<li class="toctree-l2"><a class="reference internal" href="#license">License</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="Install.html">Installation</a></li>
<li class="toctree-l1"><a class="reference internal" href="GettingStartedInPython.html">Getting Started with the RDKit in Python</a></li>
<li class="toctree-l1"><a class="reference internal" href="RDKit_Book.html">The RDKit Book</a></li>
<li class="toctree-l1"><a class="reference internal" href="Cookbook.html">RDKit Cookbook</a></li>
<li class="toctree-l1"><a class="reference internal" href="Cartridge.html">The RDKit database cartridge</a></li>
</ul>

  <h4>Previous topic</h4>
  <p class="topless"><a href="index.html"
                        title="previous chapter">The RDKit Documentation</a></p>
  <h4>Next topic</h4>
  <p class="topless"><a href="Install.html"
                        title="next chapter">Installation</a></p>
  <div role="note" aria-label="source link">
    <h3>This Page</h3>
    <ul class="this-page-menu">
      <li><a href="_sources/Overview.txt"
            rel="nofollow">Show Source</a></li>
    </ul>
   </div>
        </div>
      </div>

    <div class="document">
      <div class="documentwrapper">
        <div class="bodywrapper">
          <div class="body" role="main">
            
  <div class="section" id="an-overview-of-the-rdkit">
<h1>An overview of the RDKit<a class="headerlink" href="#an-overview-of-the-rdkit" title="Permalink to this headline"></a></h1>
<div class="section" id="what-is-it">
<h2>What is it?<a class="headerlink" href="#what-is-it" title="Permalink to this headline"></a></h2>
<div class="section" id="open-source-toolkit-for-cheminformatics">
<h3>Open source toolkit for cheminformatics<a class="headerlink" href="#open-source-toolkit-for-cheminformatics" title="Permalink to this headline"></a></h3>
<ul class="simple">
<li>Business-friendly BSD license</li>
<li>Core data structures and algorithms in C++</li>
<li>Python (2.x and 3.x) wrapper generated using Boost.Python</li>
<li>Java and C# wrappers generated with SWIG</li>
<li>2D and 3D molecular operations</li>
<li>Descriptor generation for machine learning</li>
<li>Molecular database cartridge for PostgreSQL</li>
<li>Cheminformatics nodes for KNIME (distributed from the KNIME community
site: <a class="reference external" href="http://tech.knime.org/community/rdkit">http://tech.knime.org/community/rdkit</a>)</li>
</ul>
</div>
<div class="section" id="operational">
<h3>Operational:<a class="headerlink" href="#operational" title="Permalink to this headline"></a></h3>
<ul class="simple">
<li><a class="reference external" href="http://www.rdkit.org">http://www.rdkit.org</a></li>
<li>Supports Mac/Windows/Linux</li>
<li>Releases every 6 months</li>
<li>Web presence:<ul>
<li>Homepage: <a class="reference external" href="http://www.rdkit.org">http://www.rdkit.org</a>
Documentation, links</li>
<li>Github (<a class="reference external" href="https://github.com/rdkit">https://github.com/rdkit</a>)
Downloads, bug tracker, git repository</li>
<li>Sourceforge (<a class="reference external" href="http://sourceforge.net/projects/rdkit">http://sourceforge.net/projects/rdkit</a>)
Mailing lists</li>
</ul>
</li>
<li>Mailing lists at <a class="reference external" href="https://sourceforge.net/p/rdkit/mailman/">https://sourceforge.net/p/rdkit/mailman/</a>, searchable
archives available for
<a class="reference external" href="http://www.mail-archive.com/rdkit-discuss&#64;lists.sourceforge.net/">rdkit-discuss</a>
and
<a class="reference external" href="http://www.mail-archive.com/rdkit-devel&#64;lists.sourceforge.net/">rdkit-devel</a></li>
</ul>
</div>
<div class="section" id="history">
<h3>History:<a class="headerlink" href="#history" title="Permalink to this headline"></a></h3>
<ul class="simple">
<li>2000-2006: Developed and used at Rational Discovery for building
predictive models for ADME, Tox, biological activity</li>
<li>June 2006: Open-source (BSD license) release of software, Rational
Discovery shuts down</li>
<li>to present: Open-source development continues, use within Novartis,
contributions from Novartis back to open-source version</li>
</ul>
</div>
</div>
<div class="section" id="functionality-overview">
<h2>Functionality overview<a class="headerlink" href="#functionality-overview" title="Permalink to this headline"></a></h2>
</div>
<div class="section" id="basics">
<h2>Basics<a class="headerlink" href="#basics" title="Permalink to this headline"></a></h2>
<ul class="simple">
<li>Input/Output: SMILES/SMARTS, SDF, TDT, SLN <a class="reference external" href="#footnote1">1</a>, Corina
mol2 <a class="reference external" href="#footnote1">1</a>, PDB, sequence notation, FASTA (peptides
only), HELM (peptides only)</li>
<li>Substructure searching</li>
<li>Canonical SMILES</li>
<li>Chirality support (i.e. R/S or E/Z labeling)</li>
<li>Chemical transformations (e.g. remove matching substructures)</li>
<li>Chemical reactions</li>
<li>Molecular serialization (e.g. mol \&lt;-&gt; text)</li>
<li>2D depiction, including constrained depiction</li>
<li>Fingerprinting: Daylight-like, atom pairs, topological torsions,
Morgan algorithm, “MACCS keys”, extended reduced graphs, etc.</li>
<li>Similarity/diversity picking</li>
<li>Gasteiger-Marsili charges</li>
<li>Bemis and Murcko scaffold determination</li>
<li>Salt stripping</li>
<li>Functional-group filters</li>
</ul>
<div class="section" id="d">
<h3>2D<a class="headerlink" href="#d" title="Permalink to this headline"></a></h3>
<ul class="simple">
<li>2D pharmacophores <a class="reference external" href="#footnote1">1</a></li>
<li>Hierarchical subgraph/fragment analysis</li>
<li>RECAP and BRICS implementations</li>
<li>Multi-molecule maximum common substructure <a class="reference external" href="#footnote2">2</a></li>
<li>Enumeration of molecular resonance structures</li>
<li>Molecular descriptor library:</li>
<li>Topological (κ3, Balaban J, etc.)</li>
<li>Compositional (Number of Rings, Number of Aromatic Heterocycles,
etc.)</li>
<li>Electrotopological state (Estate)</li>
<li>clogP, MR (Wildman and Crippen approach)</li>
<li>“MOE like” VSA descriptors</li>
<li>MQN <a class="reference external" href="#footnote6">6</a></li>
<li>Similarity Maps <a class="reference external" href="#footnote7">7</a></li>
<li>Machine Learning:</li>
<li>Clustering (hierarchical, Butina)</li>
<li>Information theory (Shannon entropy, information gain, etc.)</li>
<li>Tight integration with the <a class="reference external" href="http://jupyter.org">Jupyter</a> notebook
(formerly the IPython notebook) and
<a class="reference external" href="http://pandas.pydata.org/">Pandas</a>.</li>
</ul>
</div>
<div class="section" id="id1">
<h3>3D<a class="headerlink" href="#id1" title="Permalink to this headline"></a></h3>
<ul class="simple">
<li>2D-&gt;3D conversion/conformational analysis via distance geometry,
including optional use of experimental torsion angle potentials.</li>
<li>UFF and MMFF94/MMFF94S implementations for cleaning up structures</li>
<li>Pharmacophore embedding (generate a pose of a molecule that matches a
3D pharmacophore) <a class="reference external" href="#footnote1">1</a></li>
<li>Feature maps</li>
<li>Shape-based similarity</li>
<li>RMSD-based molecule-molecule alignment</li>
<li>Shape-based alignment (subshape alignment <a class="reference external" href="#footnote3">3</a>)
<a class="reference external" href="#footnote1">1</a></li>
<li>Unsupervised molecule-molecule alignment using the Open3DAlign
algorithm <a class="reference external" href="#footnote4">4</a></li>
<li>Integration with PyMOL for 3D visualization</li>
<li>Molecular descriptor library:</li>
<li>Feature-map vectors <a class="reference external" href="#footnote5">5</a></li>
<li>Torsion Fingerprint Differences for comparing conformations
<a class="reference external" href="#footnote8">8</a></li>
</ul>
</div>
<div class="section" id="integration-with-other-open-source-projects">
<h3>Integration with other open-source projects<a class="headerlink" href="#integration-with-other-open-source-projects" title="Permalink to this headline"></a></h3>
<ul class="simple">
<li><a class="reference external" href="https://tech.knime.org/community/rdkit">KNIME</a>: Workflow and
analytics tool</li>
<li><a class="reference external" href="http://django-rdkit.readthedocs.org/en/latest/">Django</a>: &#8220;The web
framework for perfectionists with deadlines&#8221;</li>
<li><a class="reference external" href="https://github.com/rdkit/rdkit/blob/master/Docs/Book/Cartridge.rst">PostgreSQL</a>:
Extensible relational database</li>
<li><a class="reference external" href="https://github.com/rdkit/org.rdkit.lucene">Lucene</a>: Text-search
engine <a class="reference external" href="#footnote1">1</a></li>
</ul>
</div>
</div>
<div class="section" id="the-contrib-directory">
<h2>The Contrib Directory<a class="headerlink" href="#the-contrib-directory" title="Permalink to this headline"></a></h2>
<p>The Contrib directory, part of the standard RDKit distribution, includes
code that has been contributed by members of the community.</p>
<div class="section" id="lef-local-environment-fingerprints">
<h3>LEF: Local Environment Fingerprints<a class="headerlink" href="#lef-local-environment-fingerprints" title="Permalink to this headline"></a></h3>
<p>Contains python source code from the publications:</p>
<ul class="simple">
<li>A. Vulpetti, U. Hommel, G. Landrum, R. Lewis and C. Dalvit, &#8220;Design
and NMR-based screening of LEF, a library of chemical fragments with
different Local Environment of Fluorine&#8221; <em>J. Am. Chem. Soc.</em> <strong>131</strong>
(2009) 12949-12959. <a class="reference external" href="http://dx.doi.org/10.1021/ja905207t">http://dx.doi.org/10.1021/ja905207t</a></li>
<li>Vulpetti, G. Landrum, S. Ruedisser, P. Erbel and C. Dalvit, &#8220;19F NMR
Chemical Shift Prediction with Fluorine Fingerprint Descriptor&#8221; <em>J.
of Fluorine Chemistry</em> <strong>131</strong> (2010) 570-577.
<a class="reference external" href="http://dx.doi.org/10.1016/j.jfluchem.2009.12.024">http://dx.doi.org/10.1016/j.jfluchem.2009.12.024</a></li>
</ul>
<p>Contribution from Anna Vulpetti</p>
</div>
<div class="section" id="m-kossner">
<h3>M_Kossner<a class="headerlink" href="#m-kossner" title="Permalink to this headline"></a></h3>
<p>Contains a set of pharmacophoric feature definitions as well as code for
finding molecular frameworks.</p>
<p>Contribution from Markus Kossner</p>
</div>
<div class="section" id="pbf-plane-of-best-fit">
<h3>PBF: Plane of best fit<a class="headerlink" href="#pbf-plane-of-best-fit" title="Permalink to this headline"></a></h3>
<p>Contains C++ source code and sample data from the publication:</p>
<p>Firth, N. Brown, and J. Blagg, &#8220;Plane of Best Fit: A Novel Method to
Characterize the Three-Dimensionality of Molecules&#8221; <em>Journal of Chemical
Information and Modeling</em> <strong>52</strong> 2516-2525 (2012).
<a class="reference external" href="http://pubs.acs.org/doi/abs/10.1021/ci300293f">http://pubs.acs.org/doi/abs/10.1021/ci300293f</a></p>
<p>Contribution from Nicholas Firth</p>
</div>
<div class="section" id="mmpa-matched-molecular-pairs">
<h3>mmpa: Matched molecular pairs<a class="headerlink" href="#mmpa-matched-molecular-pairs" title="Permalink to this headline"></a></h3>
<p>Python source and sample data for an implementation of the
matched-molecular pair algorithm described in the publication:</p>
<p>Hussain, J., &amp; Rea, C. &#8220;Computationally efficient algorithm to identify
matched molecular pairs (MMPs) in large data sets.&#8221; <em>Journal of chemical
information and modeling</em> <strong>50</strong> 339-348 (2010).
<a class="reference external" href="http://dx.doi.org/10.1021/ci900450m">http://dx.doi.org/10.1021/ci900450m</a></p>
<p>Includes a fragment indexing algorithm from the publication:</p>
<p>Wagener, M., &amp; Lommerse, J. P. &#8220;The quest for bioisosteric
replacements.&#8221; <em>Journal of chemical information and modeling</em> <strong>46</strong>
677-685 (2006).</p>
<p>Contribution from Jameed Hussain.</p>
</div>
<div class="section" id="sa-score-synthetic-assessibility-score">
<h3>SA_Score: Synthetic assessibility score<a class="headerlink" href="#sa-score-synthetic-assessibility-score" title="Permalink to this headline"></a></h3>
<p>Python source for an implementation of the SA score algorithm described
in the publication:</p>
<p>Ertl, P. and Schuffenhauer A. &#8220;Estimation of Synthetic Accessibility
Score of Drug-like Molecules based on Molecular Complexity and Fragment
Contributions&#8221; <em>Journal of Cheminformatics</em> <strong>1:8</strong> (2009)</p>
<p>Contribution from Peter Ertl</p>
</div>
<div class="section" id="fraggle-a-fragment-based-molecular-similarity-algorithm">
<h3>fraggle: A fragment-based molecular similarity algorithm<a class="headerlink" href="#fraggle-a-fragment-based-molecular-similarity-algorithm" title="Permalink to this headline"></a></h3>
<p>Python source for an implementation of the fraggle similarity algorithm
developed at GSK and described in this RDKit UGM presentation:
<a class="reference external" href="https://github.com/rdkit/UGM_2013/blob/master/Presentations/Hussain.Fraggle.pdf">https://github.com/rdkit/UGM_2013/blob/master/Presentations/Hussain.Fraggle.pdf</a></p>
<p>Contribution from Jameed Hussain</p>
</div>
<div class="section" id="pzc-tools-for-building-and-validating-classifiers">
<h3>pzc: Tools for building and validating classifiers<a class="headerlink" href="#pzc-tools-for-building-and-validating-classifiers" title="Permalink to this headline"></a></h3>
<p>Contribution from Paul Czodrowski</p>
</div>
<div class="section" id="conformerparser-parser-for-amber-trajectory-files">
<h3>ConformerParser: parser for Amber trajectory files<a class="headerlink" href="#conformerparser-parser-for-amber-trajectory-files" title="Permalink to this headline"></a></h3>
<p>Contribution from Sereina Riniker</p>
</div>
<div class="section" id="np-score-natural-product-likeness-score">
<h3>NP_Score: Natural-product likeness score<a class="headerlink" href="#np-score-natural-product-likeness-score" title="Permalink to this headline"></a></h3>
<p>Python source for an implementation of the NP score algorithm described
in the publication:</p>
<div class="line-block">
<div class="line">&#8220;Natural Product Likeness Score and Its Application for Prioritization
of Compound Libraries&#8221;</div>
<div class="line">Peter Ertl, Silvio Roggo, and Ansgar Schuffenhauer</div>
<div class="line"><em>Journal of Chemical Information and Modeling</em> <strong>48:68-74</strong> (2008)</div>
<div class="line"><a class="reference external" href="http://pubs.acs.org/doi/abs/10.1021/ci700286x">http://pubs.acs.org/doi/abs/10.1021/ci700286x</a></div>
</div>
<p>Contribution from Peter Ertl</p>
</div>
</div>
<div class="section" id="footnotes">
<h2>Footnotes<a class="headerlink" href="#footnotes" title="Permalink to this headline"></a></h2>
<p>1: These implementations are functional but are not necessarily the
best, fastest, or most complete.</p>
<p>2: Originally contributed by Andrew Dalke</p>
<p>3: Putta, S., Eksterowicz, J., Lemmen, C. &amp; Stanton, R. &#8220;A Novel
Subshape Molecular Descriptor&#8221; <em>Journal of Chemical Information and
Computer Sciences</em> <strong>43:1623–35</strong> (2003).</p>
<p>4: Tosco, P., Balle, T. &amp; Shiri, F. &#8220;Open3DALIGN: an open-source
software aimed at unsupervised ligand alignment.&#8221; <em>J Comput Aided Mol
Des</em> <strong>25:777–83</strong> (2011).</p>
<p>5: Landrum, G., Penzotti, J. &amp; Putta, S. &#8220;Feature-map vectors: a new
class of informative descriptors for computational drug discovery&#8221;
<em>Journal of Computer-Aided Molecular Design</em> <strong>20:751–62</strong> (2006).</p>
<p>6: Nguyen, K. T., Blum, L. C., van Deursen, R. &amp; Reymond, J.-L.
&#8220;Classification of Organic Molecules by Molecular Quantum Numbers.&#8221;
<em>ChemMedChem</em> <strong>4:1803–5</strong> (2009).</p>
<p>7: Riniker, S. &amp; Landrum, G. A. &#8220;Similarity maps - a visualization
strategy for molecular fingerprints and machine-learning methods.&#8221;
<em>Journal of Cheminformatics</em> <strong>5:43</strong> (2013).</p>
<p>8: Schulz-Gasch, T., Schärfer, C., Guba, W. &amp; Rarey, M. &#8220;TFD: Torsion
Fingerprints As a New Measure To Compare Small Molecule Conformations.&#8221;
<em>J. Chem. Inf. Model.</em> <strong>52:1499–1512</strong> (2012).</p>
</div>
<div class="section" id="license">
<h2>License<a class="headerlink" href="#license" title="Permalink to this headline"></a></h2>
<p>This document is copyright (C) 2013-2015 by Greg Landrum</p>
<p>This work is licensed under the Creative Commons Attribution-ShareAlike
3.0 License. To view a copy of this license, visit
<a class="reference external" href="http://creativecommons.org/licenses/by-sa/3.0/">http://creativecommons.org/licenses/by-sa/3.0/</a> or send a letter to
Creative Commons, 543 Howard Street, 5th Floor, San Francisco,
California, 94105, USA.</p>
<p>The intent of this license is similar to that of the RDKit itself. In
simple words: “Do whatever you want with it, but please give us some
credit.”</p>
</div>
</div>


          </div>
        </div>
      </div>
      <div class="clearer"></div>
    </div>
    <div class="related" role="navigation" aria-label="related navigation">
      <h3>Navigation</h3>
      <ul>
        <li class="right" style="margin-right: 10px">
          <a href="genindex.html" title="General Index"
             >index</a></li>
        <li class="right" >
          <a href="Install.html" title="Installation"
             >next</a> |</li>
        <li class="right" >
          <a href="index.html" title="The RDKit Documentation"
             >previous</a> |</li>
        <li class="nav-item nav-item-0"><a href="index.html">The RDKit 2016.04.1 documentation</a> &#187;</li> 
      </ul>
    </div>
    <div class="footer" role="contentinfo">
        &#169; Copyright 2016, Greg Landrum.
      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.4.8.
    </div>
  </body>
</html>

APT Browse - Built by Thomas Orozco.