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* SGroups with more than one attachment point are now properly parsed Thanks to Roger S for the example and fix. * Update Code/GraphMol/FileParsers/file_parsers_catch.cpp Co-Authored-By: Ric <ricrogz@users.noreply.github.com> Co-authored-by: Ric <ricrogz@users.noreply.github.com>
33 lines
1019 B
Plaintext
33 lines
1019 B
Plaintext
Bogus example
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Mrv2007 04062005342D
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7 6 0 0 1 0 999 V2000
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2.3645 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7145 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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0.1105 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.8250 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.5395 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5395 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8250 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3 2 1 0 0 0 0
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5 1 1 0 0 0 0
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3 4 1 0 0 0 0
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4 5 1 0 0 0 0
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5 6 2 0 0 0 0
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4 7 1 1 0 0 0
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M STY 3 1 SUP 2 SUP 3 SUP
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M SAL 1 1 1
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M SBL 1 1 2
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M SMT 1 OH
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M SAP 1 1 1 5 1
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M SAL 2 1 2
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M SBL 2 1 1
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M SMT 2 H
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M SAP 2 1 2 3 1
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M SAL 3 5 3 4 5 6 7
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M SBL 3 2 1 2
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M SMT 3 A
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M SAP 3 2 3 2 Al 5 1 Br
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M SCL 3 AA
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M END
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