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annotate CADDSuite/data/OpenBabel/aromatic.txt @ 7:5b29b679ee6d

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Uploaded Version 0.95
author marcel
date Tue, 12 Jul 2011 10:29:49 -0400
parents bac3c274238f
children
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1 ##############################################################################
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2 # #
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3 # Open Babel file: aromatic.txt # # #
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4 # #
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5 # Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. #
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6 # Some portions Copyright (c) 2001-2005 Geoffrey R. Hutchison #
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7 # Part of the Open Babel package, under the GNU General Public License (GPL)#
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8 # #
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9 # SMARTS patterns with minimum and maximum pi-electrons contributed to an #
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10 # aromatic system (used by typer.cpp:OBAromaticTyper) #
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11 # The LAST PATTERN MATCHED is used to assign values, so that patterns should #
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12 # be ordered from more general to more specific #
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13 # #
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14 ##############################################################################
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16 #PATTERN MIN MAX
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17
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18 #carbon patterns
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19 [#6rD2] 1 1
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20 # exo ketone or alcohol -- don't know which
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21 [#6rD3]~!@[#8] 0 1
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22 [#6rD2+,#6rD3+] 1 1
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23 [#6r]=@* 1 1
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24 [#6rD3]=!@* 1 1
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25 # external double bonds to hetero atoms contribute no electrons to the
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26 # aromatic systems -- quinoid systems are non-aromatic, e.g. 1,4-benzoquinone
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27 [#6rD3]=!@[!#6] 0 0
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28 [#6rD3-] 2 2
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30 #nitrogen patterns
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31 [#7rD2] 1 2
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32 [#7rD3] 1 2
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33 [#7r](-@*)-@* 1 2
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34 [#7rD2]=@* 1 1
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35 [#7rD3+] 1 1
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36 [#7rD3]=O 1 1
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37 [#7rD2-] 2 2
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38
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39 #oxygen patterns
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40 [#8r] 2 2
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41 [#8r+] 1 1
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42
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43 #sulfur patterns
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44 [#16rD2] 2 2
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45 [#16rD2+] 1 1
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46 [#16rD3]=!@O 2 2
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47
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48 #other misc patterns
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49 # Accounts Chem Res 1978 11 p. 153
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50 # phosphole, phosphabenzene (not v. aromatic)
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51 [#15rD3] 2 2
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52 # selenophene
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53 [#34rD2] 2 2
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54 # arsabenzene, etc. (*really* not v. aromatic)
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55 #[#33rD3] 2 2
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56 # tellurophene, etc. (*really* not v. aromatic)
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57 #[#52rD2] 2 2
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58 # stilbabenzene, etc. (very little aromatic character)
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59 #[#51rD3] 2 2