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##############################################################################
# #
# Open Babel file: ringtyp.txt #
# #
# Copyright (c) 2007 Tim Vandermeersch #
# Part of the Open Babel package, under the GNU General Public License (GPL)#
# #
# SMARTS patterns for ring typing (used by typer.cpp:OBRingTyper) #
# (involved in MMFF94 atom typing, among other things) #
# #
# RINGTYP: used to assign the ring types #
# #
##############################################################################
#
# 5 membered rings
#
# ring name smarts pattern
RINGTYP thiophene s1cccc1
RINGTYP furan o1cccc1
RINGTYP pyrrole n1cccc1
RINGTYP thiazole s1c[nD2]cc1
RINGTYP thiazole_cation s1c[nD3]cc1 # needed by MMFF
RINGTYP oxazole o1c[nD2]cc1
RINGTYP oxazole_cation o1c[nD3]cc1 # needed by MMFF
RINGTYP imidazole [nD3]1c[nD2]cc1
RINGTYP imidazole_cation [nD3]1c[nD3]cc1 # needed by MMFF
RINGTYP isothiazole s1[nD2]ccc1
RINGTYP isothiazole_cation s1[nD3]ccc1 # needed by MMFF
RINGTYP isoxazole o1[nD2]ccc1
RINGTYP isoxazole_cation o1[nD3]ccc1 # needed by MMFF
RINGTYP pyrazole [nD3]1[nD2]ccc1
RINGTYP pyrazole_anion [nD2]1[nD2]ccc1 # needed by MMFF
RINGTYP 1,2,3-thiadiazole s1[nD2][nD2]cc1
RINGTYP 1,2,3-thiadiazole_cation s1[nD2][nD3]cc1 # needed by MMFF
RINGTYP 1,2,4-thiadiazole s1[nD2]c[nD2]c1
RINGTYP 1,2,4-thiadiazole_cation s1[nD2]c[nD3]c1 # needed by MMFF
RINGTYP 1,3,4-thiadiazole s1c[nD2][nD2]c1
RINGTYP 1,3,4-thiadiazole_cation s1c[nD2][nD3]c1 # needed by MMFF
RINGTYP 1,2,3-oxadiazole o1[nD2][nD2]cc1
RINGTYP 1,2,3-oxadiazole_cation o1[nD2][nD3]cc1 # needed by MMFF
RINGTYP 1,2,4-oxadiazole o1[nD2]c[nD2]c1
RINGTYP 1,2,4-oxadiazole_cation o1[nD2]c[nD3]c1 # needed by MMFF
RINGTYP 1,2,3-triazole [nD3]1[nD2][nD2]cc1
RINGTYP 1,2,3-triazole_anion [nD2]1[nD2][nD2]cc1 # needed by MMFF
RINGTYP 1,2,4-triazole [nD3]1[nD2]c[nD2]c1
RINGTYP 1,2,4-triazole_anion [nD2]1[nD2]c[nD2]c1 # needed by MMFF
RINGTYP 1,3,4-triazole [nD3]1c[nD2][nD2]c1
RINGTYP 1,3,4-triazole_cation [nD3]1c[nD3][nD2]c1 # needed by MMFF
RINGTYP 1,2,3,4-tetrazole [nD3]1[nD2][nD2][nD2]c1
RINGTYP 1,2,3,4-tetrazole_cation [nD3]1[nD2][nD2][nD3]c1 # needed by MMFF
RINGTYP 1,2,3,5-tetrazole [nD3]1[nD2][nD2]c[nD2]1
RINGTYP 1,2,3,5-tetrazole_anion [nD2]1[nD2][nD2]c[nD2]1 # needed by MMFF
#
# 6 membered rings
#
# ring name smarts pattern
RINGTYP benzene c1ccccc1
RINGTYP pyridine n1ccccc1
RINGTYP pyridazine n1ncccc1
RINGTYP pyrimidine n1cnccc1
RINGTYP pyrazine n1ccncc1
#
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