Mercurial > repos > greg > gregs_test_repo

annotate CADDSuite-1.0.1/data/OpenBabel/ringtyp.txt @ 28:05d77a8faef7

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Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_MacOS_10.6.tar.gz
author greg
date Tue, 15 Nov 2011 14:55:48 -0500
parents 389056b8864a
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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23
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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1 ##############################################################################
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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2 # #
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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3 # Open Babel file: ringtyp.txt #
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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4 # #
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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5 # Copyright (c) 2007 Tim Vandermeersch #
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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6 # Part of the Open Babel package, under the GNU General Public License (GPL)#
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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7 # #
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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8 # SMARTS patterns for ring typing (used by typer.cpp:OBRingTyper) #
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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9 # (involved in MMFF94 atom typing, among other things) #
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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10 # #
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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11 # RINGTYP: used to assign the ring types #
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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12 # #
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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13 ##############################################################################
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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14
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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15 #
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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16 # 5 membered rings
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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17 #
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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18 # ring name smarts pattern
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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19 RINGTYP thiophene s1cccc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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20 RINGTYP furan o1cccc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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21 RINGTYP pyrrole n1cccc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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22
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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23 RINGTYP thiazole s1c[nD2]cc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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24 RINGTYP thiazole_cation s1c[nD3]cc1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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25 RINGTYP oxazole o1c[nD2]cc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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26 RINGTYP oxazole_cation o1c[nD3]cc1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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27 RINGTYP imidazole [nD3]1c[nD2]cc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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28 RINGTYP imidazole_cation [nD3]1c[nD3]cc1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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29
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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30 RINGTYP isothiazole s1[nD2]ccc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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31 RINGTYP isothiazole_cation s1[nD3]ccc1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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32 RINGTYP isoxazole o1[nD2]ccc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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33 RINGTYP isoxazole_cation o1[nD3]ccc1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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34 RINGTYP pyrazole [nD3]1[nD2]ccc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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35 RINGTYP pyrazole_anion [nD2]1[nD2]ccc1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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36
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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37
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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38 RINGTYP 1,2,3-thiadiazole s1[nD2][nD2]cc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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39 RINGTYP 1,2,3-thiadiazole_cation s1[nD2][nD3]cc1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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40 RINGTYP 1,2,4-thiadiazole s1[nD2]c[nD2]c1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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41 RINGTYP 1,2,4-thiadiazole_cation s1[nD2]c[nD3]c1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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42 RINGTYP 1,3,4-thiadiazole s1c[nD2][nD2]c1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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43 RINGTYP 1,3,4-thiadiazole_cation s1c[nD2][nD3]c1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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44
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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45 RINGTYP 1,2,3-oxadiazole o1[nD2][nD2]cc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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46 RINGTYP 1,2,3-oxadiazole_cation o1[nD2][nD3]cc1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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47 RINGTYP 1,2,4-oxadiazole o1[nD2]c[nD2]c1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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48 RINGTYP 1,2,4-oxadiazole_cation o1[nD2]c[nD3]c1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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50 RINGTYP 1,2,3-triazole [nD3]1[nD2][nD2]cc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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51 RINGTYP 1,2,3-triazole_anion [nD2]1[nD2][nD2]cc1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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52 RINGTYP 1,2,4-triazole [nD3]1[nD2]c[nD2]c1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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53 RINGTYP 1,2,4-triazole_anion [nD2]1[nD2]c[nD2]c1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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54 RINGTYP 1,3,4-triazole [nD3]1c[nD2][nD2]c1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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55 RINGTYP 1,3,4-triazole_cation [nD3]1c[nD3][nD2]c1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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56
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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57 RINGTYP 1,2,3,4-tetrazole [nD3]1[nD2][nD2][nD2]c1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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58 RINGTYP 1,2,3,4-tetrazole_cation [nD3]1[nD2][nD2][nD3]c1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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59 RINGTYP 1,2,3,5-tetrazole [nD3]1[nD2][nD2]c[nD2]1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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60 RINGTYP 1,2,3,5-tetrazole_anion [nD2]1[nD2][nD2]c[nD2]1 # needed by MMFF
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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61
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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62 #
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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63 # 6 membered rings
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
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64 #
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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65 # ring name smarts pattern
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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66 RINGTYP benzene c1ccccc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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67 RINGTYP pyridine n1ccccc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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68 RINGTYP pyridazine n1ncccc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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69 RINGTYP pyrimidine n1cnccc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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70 RINGTYP pyrazine n1ccncc1
389056b8864a Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
greg
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71 #