Mercurial > repos > deepakjadmin > mayatool3_test3

comparison mayachemtools/docs/modules/html/MACCSKeys.html @ 0:73ae111cf86f draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded
author deepakjadmin
date Wed, 20 Jan 2016 11:55:01 -0500
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:73ae111cf86f
1 <html>
2 <head>
3 <title>MayaChemTools:Documentation:Fingerprints::MACCSKeys.pm</title>
4 <meta http-equiv="content-type" content="text/html;charset=utf-8">
5 <link rel="stylesheet" type="text/css" href="../../css/MayaChemTools.css">
6 </head>
7 <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10">
8 <br/>
9 <center>
10 <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a>
11 </center>
12 <br/>
13 <div class="DocNav">
14 <table width="100%" border=0 cellpadding=0 cellspacing=2>
15 <tr align="left" valign="top"><td width="33%" align="left"><a href="./FingerprintsVector.html" title="FingerprintsVector.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./PathLengthFingerprints.html" title="PathLengthFingerprints.html">Next</a></td><td width="34%" align="middle"><strong>Fingerprints::MACCSKeys.pm</strong></td><td width="33%" align="right"><a href="././code/MACCSKeys.html" title="View source code">Code</a>&nbsp;|&nbsp;<a href="./../pdf/MACCSKeys.pdf" title="PDF US Letter Size">PDF</a>&nbsp;|&nbsp;<a href="./../pdfgreen/MACCSKeys.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a>&nbsp;|&nbsp;<a href="./../pdfa4/MACCSKeys.pdf" title="PDF A4 Size">PDFA4</a>&nbsp;|&nbsp;<a href="./../pdfa4green/MACCSKeys.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr>
16 </table>
17 </div>
18 <p>
19 </p>
20 <h2>NAME</h2>
21 <p>MACCSKeys</p>
22 <p>
23 </p>
24 <h2>SYNOPSIS</h2>
25 <p>use Fingerprints::MACCSKeys;</p>
26 <p>use Fingerprints::MACCSKeys qw(:all);</p>
27 <p>
28 </p>
29 <h2>DESCRIPTION</h2>
30 <p><strong>MACCSKeys</strong> [ Ref 45-47 ] class provides the following methods:</p>
31 <p> <a href="#new">new</a>, <a href="#generatefingerprints">GenerateFingerprints</a>, <a href="#generatemaccskeys">GenerateMACCSKeys</a>, <a href="#getdescription">GetDescription</a>, <a href="#setsize">SetSize</a>, <a href="#settype">SetType</a>
32 , <a href="#stringifymaccskeys">StringifyMACCSKeys</a>
33 </p><p><strong>MACCSKeys</strong> is derived from <strong>Fingerprints</strong> class which in turn is derived from
34 <strong>ObjectProperty</strong> base class that provides methods not explicitly defined in <strong>MACCSKeys</strong>,
35 <strong>Fingerprints</strong> or <strong>ObjectProperty</strong> classes using Perl's AUTOLOAD functionality. These
36 methods are generated on-the-fly for a specified object property:</p>
37 <div class="OptionsBox">
38 Set&lt;PropertyName&gt;(&lt;PropertyValue&gt;);
39 <br/> $PropertyValue = Get&lt;PropertyName&gt;();
40 <br/> Delete&lt;PropertyName&gt;();</div>
41 <p>For each MACCS (Molecular ACCess System) keys definition, atoms are processed to
42 determine their membership to the key and the appropriate molecular fingerprints strings
43 are generated. An atom can belong to multiple MACCS keys.</p>
44 <p>For <em>MACCSKeyBits</em> value of <strong>Type</strong> option, a fingerprint bit-vector string containing
45 zeros and ones is generated and for <em>MACCSKeyCount</em> value, a fingerprint vector string
46 corresponding to number of MACCS keys [ Ref 45-47 ] is generated.</p>
47 <p><em>MACCSKeyBits or MACCSKeyCount</em> values for <strong>Type</strong> along with two possible
48 <em>166 | 322</em> values of <strong>Size</strong> supports generation of four different types of MACCS
49 keys fingerprint: <em>MACCS166KeyBits, MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount</em>.</p>
50 <p>The current release of MayaChemTools generates the following types of MACCS keys
51 fingerprints bit-vector and vector strings:</p>
52 <div class="OptionsBox">
53 FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000
54 <br/> 0000000000000000000000000000000001001000010010000000010010000000011100
55 <br/> 0100101010111100011011000100110110000011011110100110111111111111011111
56 <br/> 11111111111110111000</div>
57 <div class="OptionsBox">
58 FingerprintsBitVector;MACCSKeyBits;166;HexadecimalString;Ascending;000
59 <br/> 000000021210210e845f8d8c60b79dffbffffd1</div>
60 <div class="OptionsBox">
61 FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011
62 <br/> 1110011111100101111111000111101100110000000000000011100010000000000000
63 <br/> 0000000000000000000000000000000000000000000000101000000000000000000000
64 <br/> 0000000000000000000000000000000000000000000000000000000000000000000000
65 <br/> 0000000000000000000000000000000000000011000000000000000000000000000000
66 <br/> 0000000000000000000000000000000000000000</div>
67 <div class="OptionsBox">
68 FingerprintsBitVector;MACCSKeyBits;322;HexadecimalString;Ascending;7d7
69 <br/> e7af3edc000c1100000000000000500000000000000000000000000000000300000000
70 <br/> 000000000</div>
71 <div class="OptionsBox">
72 FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri
73 <br/> ng;0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
74 <br/> 0 0 0 0 0 0 0 1 0 0 3 0 0 0 0 4 0 0 2 0 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0
75 <br/> 0 0 0 0 1 1 8 0 0 0 1 0 0 1 0 1 0 1 0 3 1 3 1 0 0 0 1 2 0 11 1 0 0 0
76 <br/> 5 0 0 1 2 0 1 1 0 0 0 0 0 1 1 0 1 1 1 1 0 4 0 0 1 1 0 4 6 1 1 1 2 1 1
77 <br/> 3 5 2 2 0 5 3 5 1 1 2 5 1 2 1 2 4 8 3 5 5 2 2 0 3 5 4 1</div>
78 <div class="OptionsBox">
79 FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri
80 <br/> ng;14 8 2 0 2 0 4 4 2 1 4 0 0 2 5 10 5 2 1 0 0 2 0 5 13 3 28 5 5 3 0 0
81 <br/> 0 4 2 1 1 0 1 1 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22 5 3 0 0 0 1 0
82 <br/> 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
83 <br/> 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11 0 2 0 0 0 0 0 0 0 0 0
84 <br/> 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ...</div>
85 <p>
86 </p>
87 <h2>METHODS</h2>
88 <dl>
89 <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
90 <dd>
91 <div class="OptionsBox">
92 $NewMACCSKeys = new MACCSKeys(%NamesAndValues);</div>
93 <p>Using specified <em>MACCSKeys</em> property names and values hash, <strong>new</strong> method creates a new object
94 and returns a reference to newly created <strong>PathLengthFingerprints</strong> object. By default, the
95 following properties are initialized:</p>
96 <div class="OptionsBox">
97 Molecule = '';
98 <br/> Type = ''
99 <br/> Size = ''</div>
100 <p>Examples:</p>
101 <div class="OptionsBox">
102 $MACCSKeys = new MACCSKeys('Molecule' =&gt; $Molecule,
103 'Type' =&gt; 'MACCSKeyBits',
104 'Size' =&gt; 166);</div>
105 <div class="OptionsBox">
106 $MACCSKeys = new MACCSKeys('Molecule' =&gt; $Molecule,
107 'Type' =&gt; 'MACCSKeyCount',
108 'Size' =&gt; 166);</div>
109 <div class="OptionsBox">
110 $MACCSKeys = new MACCSKeys('Molecule' =&gt; $Molecule,
111 'Type' =&gt; 'MACCSKeyBit',
112 'Size' =&gt; 322);</div>
113 <div class="OptionsBox">
114 $MACCSKeys = new MACCSKeys('Molecule' =&gt; $Molecule,
115 'Type' =&gt; 'MACCSKeyCount',
116 'Size' =&gt; 322);</div>
117 <div class="OptionsBox">
118 $MACCSKeys-&gt;GenerateMACCSKeys();
119 <br/> print &quot;$MACCSKeys\n&quot;;</div>
120 </dd>
121 <dt><strong><a name="getdescription" class="item"><strong>GetDescription</strong></a></strong></dt>
122 <dd>
123 <div class="OptionsBox">
124 $Description = $MACCSKeys-&gt;GetDescription();</div>
125 <p>Returns a string containing description of MACCS keys fingerprints.</p>
126 </dd>
127 <dt><strong><a name="generatemaccskeys_or_generatefingerprints" class="item"><strong>GenerateMACCSKeys or GenerateFingerprints</strong></a></strong></dt>
128 <dd>
129 <div class="OptionsBox">
130 $MACCSKeys = $MACCSKeys-&gt;GenerateMACCSKeys();</div>
131 <p>Generates MACCS keys fingerprints and returns <em>MACCSKeys</em>.</p>
132 <p>For <em>MACCSKeyBits</em> value of <strong>Type</strong>, a fingerprint bit-vector string containing
133 zeros and ones is generated and for <em>MACCSKeyCount</em> value, a fingerprint vector string
134 corresponding to number of MACCS keys is generated.</p>
135 <p><em>MACCSKeyBits or MACCSKeyCount</em> values for <strong>Type</strong> option along with two possible
136 <em>166 | 322</em> values of <strong>Size</strong> supports generation of four different types of MACCS
137 keys fingerprint: <em>MACCS166KeyBits, MACCS166KeyCount, MACCS322KeyBits, MACCS322KeyCount</em>.</p>
138 <p>Definition of MACCS keys uses the following atom and bond symbols to define atom and
139 bond environments:</p>
140 <div class="OptionsBox">
141 Atom symbols for 166 keys [ Ref 47 ]:</div>
142 <div class="OptionsBox">
143 A : Any valid periodic table element symbol
144 <br/> Q : Hetro atoms; any non-C or non-H atom
145 <br/> X : Halogens; F, Cl, Br, I
146 <br/> Z : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I</div>
147 <div class="OptionsBox">
148 Atom symbols for 322 keys [ Ref 46 ]:</div>
149 <div class="OptionsBox">
150 A : Any valid periodic table element symbol
151 <br/> Q : Hetro atoms; any non-C or non-H atom
152 <br/> X : Others; other than H, C, N, O, Si, P, S, F, Cl, Br, I
153 <br/> Z is neither defined nor used</div>
154 <div class="OptionsBox">
155 Bond types:</div>
156 <div class="OptionsBox">
157 - : Single
158 <br/> = : Double
159 <br/> T : Triple
160 <br/> # : Triple
161 <br/> ~ : Single or double query bond
162 <br/> % : An aromatic query bond</div>
163 <div class="OptionsBox">
164 None : Any bond type; no explicit bond specified</div>
165 <div class="OptionsBox">
166 $ : Ring bond; $ before a bond type specifies ring bond
167 <br/> ! : Chain or non-ring bond; ! before a bond type specifies chain bond</div>
168 <div class="OptionsBox">
169 @ : A ring linkage and the number following it specifies the
170 atoms position in the line, thus @1 means linked back to the first
171 atom in the list.</div>
172 <div class="OptionsBox">
173 Aromatic: Kekule or Arom5</div>
174 <div class="OptionsBox">
175 Kekule: Bonds in 6-membered rings with alternate single/double bonds
176 or perimeter bonds
177 <br/> Arom5: Bonds in 5-membered rings with two double bonds and a hetro
178 atom at the apex of the ring.</div>
179 <p>MACCS 166 keys [ Ref 45-47 ] are defined as follows:</p>
180 <div class="OptionsBox">
181 Key Description</div>
182 <div class="OptionsBox">
183 1 ISOTOPE
184 <br/> 2 103 &lt; ATOMIC NO. &lt; 256
185 <br/> 3 GROUP IVA,VA,VIA PERIODS 4-6 (Ge...)
186 <br/> 4 ACTINIDE
187 <br/> 5 GROUP IIIB,IVB (Sc...)
188 <br/> 6 LANTHANIDE
189 <br/> 7 GROUP VB,VIB,VIIB (V...)
190 <br/> 8 QAAA@1
191 <br/> 9 GROUP VIII (Fe...)
192 <br/> 10 GROUP IIA (ALKALINE EARTH)
193 <br/> 11 4M RING
194 <br/> 12 GROUP IB,IIB (Cu...)
195 <br/> 13 ON(C)C
196 <br/> 14 S-S
197 <br/> 15 OC(O)O
198 <br/> 16 QAA@1
199 <br/> 17 CTC
200 <br/> 18 GROUP IIIA (B...)
201 <br/> 19 7M RING
202 <br/> 20 SI
203 <br/> 21 C=C(Q)Q
204 <br/> 22 3M RING
205 <br/> 23 NC(O)O
206 <br/> 24 N-O
207 <br/> 25 NC(N)N
208 <br/> 26 C$=C($A)$A
209 <br/> 27 I
210 <br/> 28 QCH2Q
211 <br/> 29 P
212 <br/> 30 CQ(C)(C)A
213 <br/> 31 QX
214 <br/> 32 CSN
215 <br/> 33 NS
216 <br/> 34 CH2=A
217 <br/> 35 GROUP IA (ALKALI METAL)
218 <br/> 36 S HETEROCYCLE
219 <br/> 37 NC(O)N
220 <br/> 38 NC(C)N
221 <br/> 39 OS(O)O
222 <br/> 40 S-O
223 <br/> 41 CTN
224 <br/> 42 F
225 <br/> 43 QHAQH
226 <br/> 44 OTHER
227 <br/> 45 C=CN
228 <br/> 46 BR
229 <br/> 47 SAN
230 <br/> 48 OQ(O)O
231 <br/> 49 CHARGE
232 <br/> 50 C=C(C)C
233 <br/> 51 CSO
234 <br/> 52 NN
235 <br/> 53 QHAAAQH
236 <br/> 54 QHAAQH
237 <br/> 55 OSO
238 <br/> 56 ON(O)C
239 <br/> 57 O HETEROCYCLE
240 <br/> 58 QSQ
241 <br/> 59 Snot%A%A
242 <br/> 60 S=O
243 <br/> 61 AS(A)A
244 <br/> 62 A$A!A$A
245 <br/> 63 N=O
246 <br/> 64 A$A!S
247 <br/> 65 C%N
248 <br/> 66 CC(C)(C)A
249 <br/> 67 QS
250 <br/> 68 QHQH (&amp;...)
251 <br/> 69 QQH
252 <br/> 70 QNQ
253 <br/> 71 NO
254 <br/> 72 OAAO
255 <br/> 73 S=A
256 <br/> 74 CH3ACH3
257 <br/> 75 A!N$A
258 <br/> 76 C=C(A)A
259 <br/> 77 NAN
260 <br/> 78 C=N
261 <br/> 79 NAAN
262 <br/> 80 NAAAN
263 <br/> 81 SA(A)A
264 <br/> 82 ACH2QH
265 <br/> 83 QAAAA@1
266 <br/> 84 NH2
267 <br/> 85 CN(C)C
268 <br/> 86 CH2QCH2
269 <br/> 87 X!A$A
270 <br/> 88 S
271 <br/> 89 OAAAO
272 <br/> 90 QHAACH2A
273 <br/> 91 QHAAACH2A
274 <br/> 92 OC(N)C
275 <br/> 93 QCH3
276 <br/> 94 QN
277 <br/> 95 NAAO
278 <br/> 96 5M RING
279 <br/> 97 NAAAO
280 <br/> 98 QAAAAA@1
281 <br/> 99 C=C
282 <br/> 100 ACH2N
283 <br/> 101 8M RING
284 <br/> 102 QO
285 <br/> 103 CL
286 <br/> 104 QHACH2A
287 <br/> 105 A$A($A)$A
288 <br/> 106 QA(Q)Q
289 <br/> 107 XA(A)A
290 <br/> 108 CH3AAACH2A
291 <br/> 109 ACH2O
292 <br/> 110 NCO
293 <br/> 111 NACH2A
294 <br/> 112 AA(A)(A)A
295 <br/> 113 Onot%A%A
296 <br/> 114 CH3CH2A
297 <br/> 115 CH3ACH2A
298 <br/> 116 CH3AACH2A
299 <br/> 117 NAO
300 <br/> 118 ACH2CH2A &gt; 1
301 <br/> 119 N=A
302 <br/> 120 HETEROCYCLIC ATOM &gt; 1 (&amp;...)
303 <br/> 121 N HETEROCYCLE
304 <br/> 122 AN(A)A
305 <br/> 123 OCO
306 <br/> 124 QQ
307 <br/> 125 AROMATIC RING &gt; 1
308 <br/> 126 A!O!A
309 <br/> 127 A$A!O &gt; 1 (&amp;...)
310 <br/> 128 ACH2AAACH2A
311 <br/> 129 ACH2AACH2A
312 <br/> 130 QQ &gt; 1 (&amp;...)
313 <br/> 131 QH &gt; 1
314 <br/> 132 OACH2A
315 <br/> 133 A$A!N
316 <br/> 134 X (HALOGEN)
317 <br/> 135 Nnot%A%A
318 <br/> 136 O=A &gt; 1
319 <br/> 137 HETEROCYCLE
320 <br/> 138 QCH2A &gt; 1 (&amp;...)
321 <br/> 139 OH
322 <br/> 140 O &gt; 3 (&amp;...)
323 <br/> 141 CH3 &gt; 2 (&amp;...)
324 <br/> 142 N &gt; 1
325 <br/> 143 A$A!O
326 <br/> 144 Anot%A%Anot%A
327 <br/> 145 6M RING &gt; 1
328 <br/> 146 O &gt; 2
329 <br/> 147 ACH2CH2A
330 <br/> 148 AQ(A)A
331 <br/> 149 CH3 &gt; 1
332 <br/> 150 A!A$A!A
333 <br/> 151 NH
334 <br/> 152 OC(C)C
335 <br/> 153 QCH2A
336 <br/> 154 C=O
337 <br/> 155 A!CH2!A
338 <br/> 156 NA(A)A
339 <br/> 157 C-O
340 <br/> 158 C-N
341 <br/> 159 O &gt; 1
342 <br/> 160 CH3
343 <br/> 161 N
344 <br/> 162 AROMATIC
345 <br/> 163 6M RING
346 <br/> 164 O
347 <br/> 165 RING
348 <br/> 166 FRAGMENTS</div>
349 <p>MACCS 322 keys set as defined in tables 1, 2 and 3 [ Ref 46 ] include:</p>
350 <div class="OptionsBox">
351 o 26 atom properties of type P, as listed in Table 1
352 <br/> o 32 one-atom environments, as listed in Table 3
353 <br/> o 264 atom-bond-atom combinations listed in Table 4</div>
354 <p>Total number of keys in three tables is : 322</p>
355 <p>Atom symbol, X, used for 322 keys [ Ref 46 ] doesn't refer to Halogens as it does for 166 keys. In
356 order to keep the definition of 322 keys consistent with the published definitions, the symbol X is
357 used to imply &quot;others&quot; atoms, but it's internally mapped to symbol X as defined for 166 keys
358 during the generation of key values.</p>
359 <p>Atom properties-based keys (26):</p>
360 <div class="OptionsBox">
361 Key Description
362 <br/> 1 A(AAA) or AA(A)A - atom with at least three neighbors
363 <br/> 2 Q - heteroatom
364 <br/> 3 Anot%not-A - atom involved in one or more multiple bonds, not aromatic
365 <br/> 4 A(AAAA) or AA(A)(A)A - atom with at least four neighbors
366 <br/> 5 A(QQ) or QA(Q) - atom with at least two heteroatom neighbors
367 <br/> 6 A(QQQ) or QA(Q)Q - atom with at least three heteroatom neighbors
368 <br/> 7 QH - heteroatom with at least one hydrogen attached
369 <br/> 8 CH2(AA) or ACH2A - carbon with at least two single bonds and at least
370 two hydrogens attached
371 <br/> 9 CH3(A) or ACH3 - carbon with at least one single bond and at least three
372 hydrogens attached
373 <br/> 10 Halogen
374 <br/> 11 A(-A-A-A) or A-A(-A)-A - atom has at least three single bonds
375 <br/> 12 AAAAAA@1 &gt; 2 - atom is in at least two different six-membered rings
376 <br/> 13 A($A$A$A) or A$A($A)$A - atom has more than two ring bonds
377 <br/> 14 A$A!A$A - atom is at a ring/chain boundary. When a comparison is done
378 with another atom the path passes through the chain bond.
379 <br/> 15 Anot%A%Anot%A - atom is at an aromatic/nonaromatic boundary. When a
380 comparison is done with another atom the path
381 passes through the aromatic bond.
382 <br/> 16 A!A!A - atom with more than one chain bond
383 <br/> 17 A!A$A!A - atom is at a ring/chain boundary. When a comparison is done
384 with another atom the path passes through the ring bond.
385 <br/> 18 A%Anot%A%A - atom is at an aromatic/nonaromatic boundary. When a
386 comparison is done with another atom the
387 path passes through the nonaromatic bond.
388 <br/> 19 HETEROCYCLE - atom is a heteroatom in a ring.
389 <br/> 20 rare properties: atom with five or more neighbors, atom in
390 four or more rings, or atom types other than
391 H, C, N, O, S, F, Cl, Br, or I
392 <br/> 21 rare properties: atom has a charge, is an isotope, has two or
393 more multiple bonds, or has a triple bond.
394 <br/> 22 N - nitrogen
395 <br/> 23 S - sulfur
396 <br/> 24 O - oxygen
397 <br/> 25 A(AA)A(A)A(AA) - atom has two neighbors, each with three or
398 more neighbors (including the central atom).
399 <br/> 26 CHACH2 - atom has two hydrocarbon (CH2) neighbors</div>
400 <p>Atomic environments properties-based keys (32):</p>
401 <div class="OptionsBox">
402 Key Description
403 <br/> 27 C(CC)
404 <br/> 28 C(CCC)
405 <br/> 29 C(CN)
406 <br/> 30 C(CCN)
407 <br/> 31 C(NN)
408 <br/> 32 C(NNC)
409 <br/> 33 C(NNN)
410 <br/> 34 C(CO)
411 <br/> 35 C(CCO)
412 <br/> 36 C(NO)
413 <br/> 37 C(NCO)
414 <br/> 38 C(NNO)
415 <br/> 39 C(OO)
416 <br/> 40 C(COO)
417 <br/> 41 C(NOO)
418 <br/> 42 C(OOO)
419 <br/> 43 Q(CC)
420 <br/> 44 Q(CCC)
421 <br/> 45 Q(CN)
422 <br/> 46 Q(CCN)
423 <br/> 47 Q(NN)
424 <br/> 48 Q(CNN)
425 <br/> 49 Q(NNN)
426 <br/> 50 Q(CO)
427 <br/> 51 Q(CCO)
428 <br/> 52 Q(NO)
429 <br/> 53 Q(CNO)
430 <br/> 54 Q(NNO)
431 <br/> 55 Q(OO)
432 <br/> 56 Q(COO)
433 <br/> 57 Q(NOO)
434 <br/> 58 Q(OOO)</div>
435 <p>Note: The first symbol is the central atom, with atoms bonded to the central atom listed in
436 parentheses. Q is any non-C, non-H atom. If only two atoms are in parentheses, there is
437 no implication concerning the other atoms bonded to the central atom.</p>
438 <p>Atom-Bond-Atom properties-based keys: (264)</p>
439 <div class="OptionsBox">
440 Key Description
441 <br/> 59 C-C
442 <br/> 60 C-N
443 <br/> 61 C-O
444 <br/> 62 C-S
445 <br/> 63 C-Cl
446 <br/> 64 C-P
447 <br/> 65 C-F
448 <br/> 66 C-Br
449 <br/> 67 C-Si
450 <br/> 68 C-I
451 <br/> 69 C-X
452 <br/> 70 N-N
453 <br/> 71 N-O
454 <br/> 72 N-S
455 <br/> 73 N-Cl
456 <br/> 74 N-P
457 <br/> 75 N-F
458 <br/> 76 N-Br
459 <br/> 77 N-Si
460 <br/> 78 N-I
461 <br/> 79 N-X
462 <br/> 80 O-O
463 <br/> 81 O-S
464 <br/> 82 O-Cl
465 <br/> 83 O-P
466 <br/> 84 O-F
467 <br/> 85 O-Br
468 <br/> 86 O-Si
469 <br/> 87 O-I
470 <br/> 88 O-X
471 <br/> 89 S-S
472 <br/> 90 S-Cl
473 <br/> 91 S-P
474 <br/> 92 S-F
475 <br/> 93 S-Br
476 <br/> 94 S-Si
477 <br/> 95 S-I
478 <br/> 96 S-X
479 <br/> 97 Cl-Cl
480 <br/> 98 Cl-P
481 <br/> 99 Cl-F
482 <br/> 100 Cl-Br
483 <br/> 101 Cl-Si
484 <br/> 102 Cl-I
485 <br/> 103 Cl-X
486 <br/> 104 P-P
487 <br/> 105 P-F
488 <br/> 106 P-Br
489 <br/> 107 P-Si
490 <br/> 108 P-I
491 <br/> 109 P-X
492 <br/> 110 F-F
493 <br/> 111 F-Br
494 <br/> 112 F-Si
495 <br/> 113 F-I
496 <br/> 114 F-X
497 <br/> 115 Br-Br
498 <br/> 116 Br-Si
499 <br/> 117 Br-I
500 <br/> 118 Br-X
501 <br/> 119 Si-Si
502 <br/> 120 Si-I
503 <br/> 121 Si-X
504 <br/> 122 I-I
505 <br/> 123 I-X
506 <br/> 124 X-X
507 <br/> 125 C=C
508 <br/> 126 C=N
509 <br/> 127 C=O
510 <br/> 128 C=S
511 <br/> 129 C=Cl
512 <br/> 130 C=P
513 <br/> 131 C=F
514 <br/> 132 C=Br
515 <br/> 133 C=Si
516 <br/> 134 C=I
517 <br/> 135 C=X
518 <br/> 136 N=N
519 <br/> 137 N=O
520 <br/> 138 N=S
521 <br/> 139 N=Cl
522 <br/> 140 N=P
523 <br/> 141 N=F
524 <br/> 142 N=Br
525 <br/> 143 N=Si
526 <br/> 144 N=I
527 <br/> 145 N=X
528 <br/> 146 O=O
529 <br/> 147 O=S
530 <br/> 148 O=Cl
531 <br/> 149 O=P
532 <br/> 150 O=F
533 <br/> 151 O=Br
534 <br/> 152 O=Si
535 <br/> 153 O=I
536 <br/> 154 O=X
537 <br/> 155 S=S
538 <br/> 156 S=Cl
539 <br/> 157 S=P
540 <br/> 158 S=F
541 <br/> 159 S=Br
542 <br/> 160 S=Si
543 <br/> 161 S=I
544 <br/> 162 S=X
545 <br/> 163 Cl=Cl
546 <br/> 164 Cl=P
547 <br/> 165 Cl=F
548 <br/> 166 Cl=Br
549 <br/> 167 Cl=Si
550 <br/> 168 Cl=I
551 <br/> 169 Cl=X
552 <br/> 170 P=P
553 <br/> 171 P=F
554 <br/> 172 P=Br
555 <br/> 173 P=Si
556 <br/> 174 P=I
557 <br/> 175 P=X
558 <br/> 176 F=F
559 <br/> 177 F=Br
560 <br/> 178 F=Si
561 <br/> 179 F=I
562 <br/> 180 F=X
563 <br/> 181 Br=Br
564 <br/> 182 Br=Si
565 <br/> 183 Br=I
566 <br/> 184 Br=X
567 <br/> 185 Si=Si
568 <br/> 186 Si=I
569 <br/> 187 Si=X
570 <br/> 188 I=I
571 <br/> 189 I=X
572 <br/> 190 X=X
573 <br/> 191 C#C
574 <br/> 192 C#N
575 <br/> 193 C#O
576 <br/> 194 C#S
577 <br/> 195 C#Cl
578 <br/> 196 C#P
579 <br/> 197 C#F
580 <br/> 198 C#Br
581 <br/> 199 C#Si
582 <br/> 200 C#I
583 <br/> 201 C#X
584 <br/> 202 N#N
585 <br/> 203 N#O
586 <br/> 204 N#S
587 <br/> 205 N#Cl
588 <br/> 206 N#P
589 <br/> 207 N#F
590 <br/> 208 N#Br
591 <br/> 209 N#Si
592 <br/> 210 N#I
593 <br/> 211 N#X
594 <br/> 212 O#O
595 <br/> 213 O#S
596 <br/> 214 O#Cl
597 <br/> 215 O#P
598 <br/> 216 O#F
599 <br/> 217 O#Br
600 <br/> 218 O#Si
601 <br/> 219 O#I
602 <br/> 220 O#X
603 <br/> 221 S#S
604 <br/> 222 S#Cl
605 <br/> 223 S#P
606 <br/> 224 S#F
607 <br/> 225 S#Br
608 <br/> 226 S#Si
609 <br/> 227 S#I
610 <br/> 228 S#X
611 <br/> 229 Cl#Cl
612 <br/> 230 Cl#P
613 <br/> 231 Cl#F
614 <br/> 232 Cl#Br
615 <br/> 233 Cl#Si
616 <br/> 234 Cl#I
617 <br/> 235 Cl#X
618 <br/> 236 P#P
619 <br/> 237 P#F
620 <br/> 238 P#Br
621 <br/> 239 P#Si
622 <br/> 240 P#I
623 <br/> 241 P#X
624 <br/> 242 F#F
625 <br/> 243 F#Br
626 <br/> 244 F#Si
627 <br/> 245 F#I
628 <br/> 246 F#X
629 <br/> 247 Br#Br
630 <br/> 248 Br#Si
631 <br/> 249 Br#I
632 <br/> 250 Br#X
633 <br/> 251 Si#Si
634 <br/> 252 Si#I
635 <br/> 253 Si#X
636 <br/> 254 I#I
637 <br/> 255 I#X
638 <br/> 256 X#X
639 <br/> 257 C$C
640 <br/> 258 C$N
641 <br/> 259 C$O
642 <br/> 260 C$S
643 <br/> 261 C$Cl
644 <br/> 262 C$P
645 <br/> 263 C$F
646 <br/> 264 C$Br
647 <br/> 265 C$Si
648 <br/> 266 C$I
649 <br/> 267 C$X
650 <br/> 268 N$N
651 <br/> 269 N$O
652 <br/> 270 N$S
653 <br/> 271 N$Cl
654 <br/> 272 N$P
655 <br/> 273 N$F
656 <br/> 274 N$Br
657 <br/> 275 N$Si
658 <br/> 276 N$I
659 <br/> 277 N$X
660 <br/> 278 O$O
661 <br/> 279 O$S
662 <br/> 280 O$Cl
663 <br/> 281 O$P
664 <br/> 282 O$F
665 <br/> 283 O$Br
666 <br/> 284 O$Si
667 <br/> 285 O$I
668 <br/> 286 O$X
669 <br/> 287 S$S
670 <br/> 288 S$Cl
671 <br/> 289 S$P
672 <br/> 290 S$F
673 <br/> 291 S$Br
674 <br/> 292 S$Si
675 <br/> 293 S$I
676 <br/> 294 S$X
677 <br/> 295 Cl$Cl
678 <br/> 296 Cl$P
679 <br/> 297 Cl$F
680 <br/> 298 Cl$Br
681 <br/> 299 Cl$Si
682 <br/> 300 Cl$I
683 <br/> 301 Cl$X
684 <br/> 302 P$P
685 <br/> 303 P$F
686 <br/> 304 P$Br
687 <br/> 305 P$Si
688 <br/> 306 P$I
689 <br/> 307 P$X
690 <br/> 308 F$F
691 <br/> 309 F$Br
692 <br/> 310 F$Si
693 <br/> 311 F$I
694 <br/> 312 F$X
695 <br/> 313 Br$Br
696 <br/> 314 Br$Si
697 <br/> 315 Br$I
698 <br/> 316 Br$X
699 <br/> 317 Si$Si
700 <br/> 318 Si$I
701 <br/> 319 Si$X
702 <br/> 320 I$I
703 <br/> 321 I$X
704 <br/> 322 X$X</div>
705 </dd>
706 <dt><strong><a name="setsize" class="item"><strong>SetSize</strong></a></strong></dt>
707 <dd>
708 <div class="OptionsBox">
709 $MACCSKeys-&gt;SetSize($Size);</div>
710 <p>Sets size of MACCS keys and returns <em>MACCSKeys</em>. Possible values: <em>166 or 322</em>.</p>
711 </dd>
712 <dt><strong><a name="settype" class="item"><strong>SetType</strong></a></strong></dt>
713 <dd>
714 <div class="OptionsBox">
715 $MACCSKeys-&gt;SetType($Type);</div>
716 <p>Sets type of MACCS keys and returns <em>MACCSKeys</em>. Possible values: <em>MACCSKeysBits or
717 MACCSKeysCount</em>.</p>
718 </dd>
719 <dt><strong><a name="stringifymaccskeys" class="item"><strong>StringifyMACCSKeys</strong></a></strong></dt>
720 <dd>
721 <div class="OptionsBox">
722 $String = $MACCSKeys-&gt;StringifyMACCSKeys();</div>
723 <p>Returns a string containing information about <em>MACCSKeys</em> object.</p>
724 </dd>
725 </dl>
726 <p>
727 </p>
728 <h2>AUTHOR</h2>
729 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
730 <p>
731 </p>
732 <h2>SEE ALSO</h2>
733 <p><a href="./Fingerprints.html">Fingerprints.pm</a>,&nbsp<a href="./FingerprintsStringUtil.html">FingerprintsStringUtil.pm</a>,&nbsp<a href="./AtomNeighborhoodsFingerprints.html">AtomNeighborhoodsFingerprints.pm</a>,&nbsp
734 <a href="./AtomTypesFingerprints.html">AtomTypesFingerprints.pm</a>,&nbsp<a href="./EStateIndiciesFingerprints.html">EStateIndiciesFingerprints.pm</a>,&nbsp<a href="./ExtendedConnectivityFingerprints.html">ExtendedConnectivityFingerprints.pm</a>,&nbsp
735 <a href="./PathLengthFingerprints.html">PathLengthFingerprints.pm</a>,&nbsp<a href="./TopologicalAtomPairsFingerprints.html">TopologicalAtomPairsFingerprints.pm</a>,&nbsp<a href="./TopologicalAtomTripletsFingerprints.html">TopologicalAtomTripletsFingerprints.pm</a>,&nbsp
736 <a href="./TopologicalAtomTorsionsFingerprints.html">TopologicalAtomTorsionsFingerprints.pm</a>,&nbsp<a href="./TopologicalPharmacophoreAtomPairsFingerprints.html">TopologicalPharmacophoreAtomPairsFingerprints.pm</a>,&nbsp
737 <a href="./TopologicalPharmacophoreAtomTripletsFingerprints.html">TopologicalPharmacophoreAtomTripletsFingerprints.pm</a>
738 </p>
739 <p>
740 </p>
741 <h2>COPYRIGHT</h2>
742 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
743 <p>This file is part of MayaChemTools.</p>
744 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
745 the terms of the GNU Lesser General Public License as published by the Free
746 Software Foundation; either version 3 of the License, or (at your option)
747 any later version.</p>
748 <p>&nbsp</p><p>&nbsp</p><div class="DocNav">
749 <table width="100%" border=0 cellpadding=0 cellspacing=2>
750 <tr align="left" valign="top"><td width="33%" align="left"><a href="./FingerprintsVector.html" title="FingerprintsVector.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./PathLengthFingerprints.html" title="PathLengthFingerprints.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>Fingerprints::MACCSKeys.pm</strong></td></tr>
751 </table>
752 </div>
753 <br />
754 <center>
755 <img src="../../images/h2o2.png">
756 </center>
757 </body>
758 </html>