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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2008-07-22 23:54:58 UTC
  • mfrom: (3.1.10 intrepid)
  • Revision ID: james.westby@ubuntu.com-20080722235458-3o606czluviz4akx
Tags: 2.2.0-2
* Upload to unstable.
* debian/control: Updated descriptions.
* debian/patches/gauss_cube_format.patch: New patch, makes the 
  gaussian cube format available again.
* debian/rules (DEB_DH_MAKESHLIBS_ARGS_libopenbabel3): Removed.
* debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): Likewise.
* debian/libopenbabel3.install: Adjust formats directory to single 
  version hierarchy.

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Lines of Context:
data/patterns.txt
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# SMARTS Patterns are used by finger3.cpp:PatternFP                          #
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# Format of each line is a SMARTS pattern, then optionally                   #
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#   followed by a tab character and a pattern number and/or description      #
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#   (everything after the tab will be ignored by the code                    #
 
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#   (everything after the tab will be ignored by the code)                   #
 
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# A file of this format needs the same first line as this one.               #
 
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# An alternative format, as in SMARTS_InteLigand.txt, can also be used       #
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#                                                                            #
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#  INCOMPLETE!! Really only useful to test the fingerprint FP3               #
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##############################################################################
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[+]     1
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[-]     2
 
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[+]     1       cation
 
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[-]     2       anion
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[#6][CX3](=O)   3 aldehyde or ketone
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[CX3H1](=O)[#6] 4 aldehyde
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[#6][CX3](=O)[#6]       5 ketone
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[#6]C(=[S])[#6] 8 thioketone
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[CX3]=N([#6,#1])[#6,#1] 9 imine
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[#6,#1]C([#6,#1])=[N][N]([#6,#1])[#6,#1]        10 hydrazone
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[#6,#1]C([#6,#1])=[N][N]([#6,#1])C(=[O])[N]([#6,#1])[#6,#1] 11 semicarbazone
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[#6,#1]C([#6,#1])=[N][N]([#6,#1])C(=[S])[N]([#6,#1])[#6,#1] 12 thiosemicarbazone
 
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[#6,#1]C([#6,#1])=[N][N]([#6,#1])C(=[O])[N]([#6,#1])[#6,#1]     11 semicarbazone
 
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[#6,#1]C([#6,#1])=[N][N]([#6,#1])C(=[S])[N]([#6,#1])[#6,#1]     12 thiosemicarbazone
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[#6,#1]C([#6,#1])=[N][OH]       13 oxime
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[#6,#1]C([#6,#1])=[N][O][#6]    14 oxime ether
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[CX3]=C=O       15 ketene