From: <raj...@us...> - 2006-08-23 15:08:59
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Revision: 6799 Author: rajarshi Date: 2006-08-23 08:08:49 -0700 (Wed, 23 Aug 2006) ViewCVS: http://svn.sourceforge.net/cdk/?rev=6799&view=rev Log Message: ----------- Added a test file for the petitejean descriptor Added Paths: ----------- trunk/cdk/src/data/mdl/petitejean.sdf Added: trunk/cdk/src/data/mdl/petitejean.sdf =================================================================== --- trunk/cdk/src/data/mdl/petitejean.sdf (rev 0) +++ trunk/cdk/src/data/mdl/petitejean.sdf 2006-08-23 15:08:49 UTC (rev 6799) @@ -0,0 +1,76 @@ +nbutane + -OEChem-08230610022D + + 14 13 0 0 0 0 0 0 0999 V2000 + 0.4048 -0.7298 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5486 1.6372 2.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6372 -0.1820 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3160 1.0885 2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3791 -0.9797 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6572 -1.6385 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9535 0.9085 3.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2964 2.5471 3.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3326 1.8857 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0358 -0.9470 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4129 0.0268 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9165 1.8532 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5410 0.8794 2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 14 1 0 0 0 0 +M END +$$$$ +naphthalene + -OEChem-08230610022D + + 18 19 0 0 0 0 0 0 0999 V2000 + -0.4966 -2.0341 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3500 -1.0275 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0228 -5.3167 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8693 -4.3100 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0479 -3.3542 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6484 -1.3369 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7243 -5.0072 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4207 -2.9899 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2560 -3.6839 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1168 -2.6602 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5076 -1.7927 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0002 -0.0001 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3729 -6.3442 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8799 -4.5523 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7272 -4.1246 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2925 -0.5338 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0793 -5.8098 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0993 -2.2189 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 5 2 0 0 0 0 + 2 6 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 8 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 10 2 0 0 0 0 + 1 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 18 1 0 0 0 0 +M END +$$$$ This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |