Mercurial > repos > marcel > caddsuite_mac10_6
comparison CADDSuite-1.0.1/data/OpenBabel/ringtyp.txt @ 5:e30a41af9d2b
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| author | marcel |
|---|---|
| date | Tue, 15 Nov 2011 10:53:16 -0500 |
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| 4:af446ca2d5c6 | 5:e30a41af9d2b |
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| 1 ############################################################################## | |
| 2 # # | |
| 3 # Open Babel file: ringtyp.txt # | |
| 4 # # | |
| 5 # Copyright (c) 2007 Tim Vandermeersch # | |
| 6 # Part of the Open Babel package, under the GNU General Public License (GPL)# | |
| 7 # # | |
| 8 # SMARTS patterns for ring typing (used by typer.cpp:OBRingTyper) # | |
| 9 # (involved in MMFF94 atom typing, among other things) # | |
| 10 # # | |
| 11 # RINGTYP: used to assign the ring types # | |
| 12 # # | |
| 13 ############################################################################## | |
| 14 | |
| 15 # | |
| 16 # 5 membered rings | |
| 17 # | |
| 18 # ring name smarts pattern | |
| 19 RINGTYP thiophene s1cccc1 | |
| 20 RINGTYP furan o1cccc1 | |
| 21 RINGTYP pyrrole n1cccc1 | |
| 22 | |
| 23 RINGTYP thiazole s1c[nD2]cc1 | |
| 24 RINGTYP thiazole_cation s1c[nD3]cc1 # needed by MMFF | |
| 25 RINGTYP oxazole o1c[nD2]cc1 | |
| 26 RINGTYP oxazole_cation o1c[nD3]cc1 # needed by MMFF | |
| 27 RINGTYP imidazole [nD3]1c[nD2]cc1 | |
| 28 RINGTYP imidazole_cation [nD3]1c[nD3]cc1 # needed by MMFF | |
| 29 | |
| 30 RINGTYP isothiazole s1[nD2]ccc1 | |
| 31 RINGTYP isothiazole_cation s1[nD3]ccc1 # needed by MMFF | |
| 32 RINGTYP isoxazole o1[nD2]ccc1 | |
| 33 RINGTYP isoxazole_cation o1[nD3]ccc1 # needed by MMFF | |
| 34 RINGTYP pyrazole [nD3]1[nD2]ccc1 | |
| 35 RINGTYP pyrazole_anion [nD2]1[nD2]ccc1 # needed by MMFF | |
| 36 | |
| 37 | |
| 38 RINGTYP 1,2,3-thiadiazole s1[nD2][nD2]cc1 | |
| 39 RINGTYP 1,2,3-thiadiazole_cation s1[nD2][nD3]cc1 # needed by MMFF | |
| 40 RINGTYP 1,2,4-thiadiazole s1[nD2]c[nD2]c1 | |
| 41 RINGTYP 1,2,4-thiadiazole_cation s1[nD2]c[nD3]c1 # needed by MMFF | |
| 42 RINGTYP 1,3,4-thiadiazole s1c[nD2][nD2]c1 | |
| 43 RINGTYP 1,3,4-thiadiazole_cation s1c[nD2][nD3]c1 # needed by MMFF | |
| 44 | |
| 45 RINGTYP 1,2,3-oxadiazole o1[nD2][nD2]cc1 | |
| 46 RINGTYP 1,2,3-oxadiazole_cation o1[nD2][nD3]cc1 # needed by MMFF | |
| 47 RINGTYP 1,2,4-oxadiazole o1[nD2]c[nD2]c1 | |
| 48 RINGTYP 1,2,4-oxadiazole_cation o1[nD2]c[nD3]c1 # needed by MMFF | |
| 49 | |
| 50 RINGTYP 1,2,3-triazole [nD3]1[nD2][nD2]cc1 | |
| 51 RINGTYP 1,2,3-triazole_anion [nD2]1[nD2][nD2]cc1 # needed by MMFF | |
| 52 RINGTYP 1,2,4-triazole [nD3]1[nD2]c[nD2]c1 | |
| 53 RINGTYP 1,2,4-triazole_anion [nD2]1[nD2]c[nD2]c1 # needed by MMFF | |
| 54 RINGTYP 1,3,4-triazole [nD3]1c[nD2][nD2]c1 | |
| 55 RINGTYP 1,3,4-triazole_cation [nD3]1c[nD3][nD2]c1 # needed by MMFF | |
| 56 | |
| 57 RINGTYP 1,2,3,4-tetrazole [nD3]1[nD2][nD2][nD2]c1 | |
| 58 RINGTYP 1,2,3,4-tetrazole_cation [nD3]1[nD2][nD2][nD3]c1 # needed by MMFF | |
| 59 RINGTYP 1,2,3,5-tetrazole [nD3]1[nD2][nD2]c[nD2]1 | |
| 60 RINGTYP 1,2,3,5-tetrazole_anion [nD2]1[nD2][nD2]c[nD2]1 # needed by MMFF | |
| 61 | |
| 62 # | |
| 63 # 6 membered rings | |
| 64 # | |
| 65 # ring name smarts pattern | |
| 66 RINGTYP benzene c1ccccc1 | |
| 67 RINGTYP pyridine n1ccccc1 | |
| 68 RINGTYP pyridazine n1ncccc1 | |
| 69 RINGTYP pyrimidine n1cnccc1 | |
| 70 RINGTYP pyrazine n1ccncc1 | |
| 71 # |