File: atomtypes.xml

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file content (110 lines) | stat: -rw-r--r-- 3,420 bytes parent folder | download | duplicates (7)
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<?xml version="1.0" encoding="ISO-8859-1"?>
<table>
	<!-- 	This file supplies SMARTS for atom types 
	  		in hybridisation assignment accoring to openbabel 2.0.2 
	 			

	 		
	 			Rev 24.6.2008  Conversion was done by Anna Dehof
 -->	
	<entry id="3">
		<smartstring>SMARTS([$([#6]([#8D1])[#8D1])])</smartstring>
		<hybridisationstate>2</hybridisationstate>
	</entry>
 	<entry id="4">
		<smartstring>SMARTS([$(C#*),$(C(=*)=*)])</smartstring>
		<hybridisationstate>1</hybridisationstate>
	</entry>
	<entry id="2">
		<smartstring>SMARTS([c,$(C=*)])</smartstring>
		<hybridisationstate>2</hybridisationstate>
	</entry>
	<entry id="1">
		<smartstring>SMARTS([C])</smartstring>
		<hybridisationstate>3</hybridisationstate>
	</entry>
  <entry id="6">
		<smartstring>SMARTS([n,$(N=*),$(N[#6,#7,#8]=,:,#*)])</smartstring>
		<hybridisationstate>2</hybridisationstate>
	</entry>
 	<entry id="7">
		<smartstring>SMARTS([ND1,ND2,ND3]a)</smartstring>
		<hybridisationstate>2</hybridisationstate>
	</entry>
 	<entry id="8">
		<smartstring>SMARTS([$(N#*),$([ND2](=*)=*)])</smartstring>
		<hybridisationstate>1</hybridisationstate>
	</entry>
 	<entry id="5">
		<smartstring>SMARTS([N])</smartstring>
		<hybridisationstate>3</hybridisationstate>
	</entry>
	<entry id="11">
		<smartstring>SMARTS([$([#8D1][#6][#8D1])])</smartstring>
		<hybridisationstate>2</hybridisationstate>
	</entry>
  <entry id="10">
		<smartstring>SMARTS([o,$(O=*),$(O[#6,#7,#8]=,:*)])</smartstring>
		<hybridisationstate>2</hybridisationstate>
	</entry>
 	<entry id="12">
		<smartstring>SMARTS([$(O#*)])</smartstring>
		<hybridisationstate>1</hybridisationstate>
	</entry>
	<entry id="9">
		<smartstring>SMARTS([O])</smartstring>
		<hybridisationstate>3</hybridisationstate>
	</entry>
  <entry id="15">
		<smartstring>SMARTS([#15;$([PD1]=*)])</smartstring>
		<hybridisationstate>2</hybridisationstate>
	</entry>
	<entry id="14">
		<smartstring>SMARTS([P])</smartstring>
		<hybridisationstate>3</hybridisationstate>
	</entry>
 	<entry id="17">
		<smartstring>SMARTS([#16;s,$([SD1]=*)])</smartstring>
		<hybridisationstate>2</hybridisationstate>
	</entry>
	<entry id="16">
		<smartstring>SMARTS([S])</smartstring>
		<hybridisationstate>3</hybridisationstate>
	</entry>
	<entry id="19">
		<smartstring>SMARTS([BD4])</smartstring>
		<hybridisationstate>3</hybridisationstate>
	</entry> 
	<entry id="18">
		<smartstring>SMARTS([B])</smartstring>
		<hybridisationstate>2</hybridisationstate>
		</entry> 
	<entry id="13">
		<smartstring>SMARTS([D4])</smartstring>
		<hybridisationstate>3</hybridisationstate>
	</entry>
</table>

<!--
INTHYB	[C]															3	#sp3 carbon
INTHYB	[c,$(C=*)]											2	#sp2 carbon
INTHYB	[$([#6]([#8D1])[#8D1])]					2	#sp2 carbon
INTHYB	[$(C#*),$(C(=*)=*)]							1	#sp  carbon
INTHYB	[N]															3	#sp3 nitrogen
INTHYB	[n,$(N=*),$(N[#6,#7,#8]=,:,#*)]	2	#sp2 nitrogen
INTHYB  [ND1,ND2,ND3]a									2	#sp2 nitrogen
INTHYB	[$(N#*),$([ND2](=*)=*)]					1	#sp  nitrogen
INTHYB	[O]															3	#sp3 oxygen
INTHYB	[o,$(O=*),$(O[#6,#7,#8]=,:*)]		2	#sp2 oxygen
INTHYB	[$([#8D1][#6][#8D1])]						2	#sp2 oxygen
INTHYB	[$(O#*)]												1	#sp  oxygen
INTHYB  [D4]                            3 #any 4 valent atom

INTHYB	[P]									3	#sp3 phosphorus
INTHYB	[#15;$([PD1]=*)]		2	#sp2 phosphorus
INTHYB	[S]									3	#sp3 sulfur
INTHYB	[#16;s,$([SD1]=*)]	2	#sp2 sulfur
INTHYB	[B]									2	#sp2 boron
INTHYB	[BD4]								3	#sp3 boron 

-->