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Junit test data for RGroup queries
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Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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Mark Rynbeek authored and egonw committed Mar 30, 2010
1 parent fb33d7e commit 49a60dd
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59 changes: 59 additions & 0 deletions src/test/data/mdl/rgfile.1.mol
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$MDL REV 1 0118101730
$MOL
$HDR
RGroup query unit test: simple query test.
Marvin 01181017302D

$END HDR
$CTAB
7 7 0 0 0 0 999 V2000
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M LOG 1 1 0 1 0,1-3
M RGP 1 7 1
M END
$END CTAB
$RGP
1
$CTAB
2 1 0 0 0 0 999 V2000
3.5545 -5.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2689 -4.6544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
M APO 1 2 1
M END
$END CTAB
$CTAB
3 2 0 0 0 0 999 V2000
1.4874 -4.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2019 -3.6378 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.4874 -4.8753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
M APO 1 3 1
M END
$END CTAB
$CTAB
3 2 0 0 0 0 999 V2000
-0.5544 -4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5438 -4.8627 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
M APO 1 3 1
M END
$END CTAB
$END RGP
$END MOL
107 changes: 107 additions & 0 deletions src/test/data/mdl/rgfile.2.mol
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$MDL REV 1 0112101424
$MOL
$HDR
RGroup query unit test: more elaborate query, R1 double bound.
SMMXDraw01121015182D

$END HDR
$CTAB
14 15 0 0 0 0 0 0 0 0999 V2000
10.6592 -11.8997 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
14.2529 -9.5247 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
8.2529 -10.0559 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
11.7372 -8.5950 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
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12.4516 -6.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8 3 1 0 0 0 0
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M AAL 4 2 14 1 9 2
M RGP 4 1 11 2 2 3 2 4 1
M LOG 1 11 0 1 0,>0
M LOG 1 2 11 0 0,2
M LOG 1 1 0 0 >0
M END
$END CTAB
$RGP
11
$CTAB
2 1 0 0 0 0 0 0 0 0999 V2000
11.2380 -21.5306 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0
11.6522 -20.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
M APO 1 1 1
M END
$END CTAB
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$RGP
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4 4 0 0 0 0 0 0 0 0999 V2000
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M APO 1 1 1
M END
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$CTAB
3 3 0 0 0 0 0 0 0 0999 V2000
15.5109 -18.8699 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0
16.3392 -18.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9251 -18.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
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M APO 1 1 1
M END
$END CTAB
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$RGP
1
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3 2 0 0 0 0 0 0 0 0999 V2000
12.3749 -16.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.8446 -13.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M APO 2 1 1 3 2
M END
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$CTAB
3 2 0 0 0 0 0 0 0 0999 V2000
15.8985 -15.0059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7252 -15.0059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4851 -14.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M APO 2 1 1 2 2
M END
$END CTAB
$END RGP
$END MOL
66 changes: 66 additions & 0 deletions src/test/data/mdl/rgfile.3.mol
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$MDL REV 1 0113101734
$MOL
$HDR
RGroup query unit test: R1 doubly bound twice.
SMMXDraw01141013522D

$END HDR
$CTAB
10 11 0 0 0 0 0 0 0 0999 V2000
10.3370 -14.7519 0.0000 Po 0 0 0 0 0 0 0 0 0 0 0 0
9.9184 -13.6725 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
10.1738 -12.8865 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
11.9064 -12.6365 0.0000 Te 0 0 0 0 0 0 0 0 0 0 0 0
11.6930 -14.2350 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
9.6833 -11.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5624 -11.3036 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
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M AAL 5 2 4 1 1 2
M AAL 7 2 8 1 6 2
M RGP 2 5 1 7 1
M LOG 1 1 0 0 >0
M END
$END CTAB
$RGP
1
$CTAB
4 3 0 0 0 0 0 0 0 0999 V2000
11.6502 -17.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3663 -17.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0823 -17.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1 4 2 0 0 0 0
M APO 2 1 1 2 2
M END
$END CTAB
$CTAB
5 4 0 0 0 0 0 0 0 0999 V2000
16.2513 -17.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9674 -17.4969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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M APO 2 1 1 2 2
M END
$END CTAB
$END RGP
$END MOL
46 changes: 46 additions & 0 deletions src/test/data/mdl/rgfile.4.mol
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$MDL REV 1 0120101650
$MOL
$HDR
RGroup query unit test: test detached R-group (not bound)
SMMXDraw01201016502D

$END HDR
$CTAB
6 5 0 0 0 0 0 0 0 0999 V2000
10.7188 -7.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1343 -8.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3911 -7.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3032 -8.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0463 -7.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1563 -4.7813 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
4 2 1 0 0 0 0
3 1 1 0 0 0 0
2 3 2 0 0 0 0
1 5 1 0 0 0 0
M RGP 1 6 1
M LOG 1 1 0 0 >0
M END
$END CTAB
$RGP
1
$CTAB
2 1 0 0 0 0 0 0 0 0999 V2000
3.4759 -11.2839 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4.3026 -11.2839 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0
1 2 3 0 0 0 0
M CHG 2 1 1 2 -1
M END
$END CTAB
$CTAB
3 2 0 0 0 0 0 0 0 0999 V2000
6.1589 -11.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8749 -11.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 -11.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
M APO 1 1 0
M END
$END CTAB
$END RGP
$END MOL

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