Mercurial > repos > iuc > molecule_datatypes

diff test-data/50_chemfp_fingerprints_FPS1.fps @ 0:85eca06eefc6 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded
author bgruening
date Thu, 15 Aug 2013 03:19:26 -0400
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/50_chemfp_fingerprints_FPS1.fps	Thu Aug 15 03:19:26 2013 -0400
@@ -0,0 +1,56 @@
+#FPS1
+#num_bits=1021
+#type=OpenBabel-FP2/1
+#software=OpenBabel/2.3.0
+#source=/home/bag/50.smi
+#date=2012-02-17T22:47:25
+10000000000002240000008000020000000000800000000000000000000400001000000000000001000200002000000001000000102040000000000000008000081008000004000010008000288000140090004000000000000010000000000100040000000000020000200000000c8000010180000000000000008140000500	ZINC71786107
+0000000000000224000000000040000000000080000000000000000000000000100000000000000000020000000000000100000000200402000000000000000008000000000400000000000008800084001000400000000000001000000000010004000000000000000000000000000000000000000000000000000100000100	ZINC71786109
+0000000000000224000000000040000000000080000000000000000000000000100000000000000000020000000000000100000000200402000000000000000008000000000400000000000008800084001000400000000000001000000000010004000000000000000000000000000000000000000000000000000100000100	ZINC71786110
+00000000000002000200000100020000000000000000000000000000000400001000000000000001000a0000200000000100000000204000000000000000820008100800000000000000800028800004009000400000000000000000000000000000000000000000000000000000088000030100000100000000000140000100	ZINC71786116
+0000000000000200000000010000000000000000000000000000000000000000100000000000000000000000000000000100000000200002000000000000000000000000000000000000000000000000000000400000000000000000000000000000000000000000000000000000000000000000000000000000000100000000	ZINC71786140
+0000000000000224000000012000000000000080004040000000200000002000100000000080000000000000000000000100000200200002200000000000080000000000000400000400000000000200000000400000000000001000004000000204000000000000000000000000000000000000000000002000000100000000	ZINC71786141
+0000000000000224000000012000000000000080004040000000200000002000100000000080000080020000000000000100000200200100000000000000080000000000000400000000000008800204001000400000000000801000000000010204000080000000000000000000000000000000000000000000000100000100	ZINC71786220
+0000000000000024000000012000000000000080004240000080200000002000100800000082000000000000010000000100020200200002200000000000080000000000000600000400008000000200000040400000000000001000006000000204000000000000010000000000010000000000000000002000040102000000	ZINC71786250
+0000000000000224000000812000000000100080004040040000200080002800100000000080000000020000000004000100000200200000000000000000080000000000000400001002000008800204001000400000000000001000000000000204000000000000000000000000000000000000000000000000000100000100	ZINC71786287
+0000000000000224000000012000000000100080004040040000200080002800100000000080000100000000000004000120000200204000000000000000080008000800040400001002800000000200000040400000000008001000000000000204000000000000000000000000090000000000000000000000008100000000	ZINC71786456
+00000000000002240000008122000000000000800040400000002000000020001000000000800000800200000000000001000002002001000000000000000800000000000004000000000000088002040010004000000000008010004000000102040000c0000000000000000000000000002000000080000000000100000100	ZINC71786564
+0000000000000200000000010000000000000000000000000000000000000000100000000000000000000000000000000100000000200002000000000000000000000000000000001000000000000000000000400000000000000000000000000000000000000000000000000000000000000000000000000000000100000000	ZINC71786573
+0000000000000224000000012000000000000080004240000000200000002000100000000080000000000000000000000100000200200000000000000000080000000000000400000000000000000200000040400000000000001000000000000204000000000000000000000000010000000000000000000000000100000000	ZINC71786600
+0000000000000224000000012000000000000080004240000000200000002000100000000080000000000000000000000100000200200000000000000000080000000000000400000000000000000200000040400000000000001000000000000204000000000000000000000000010000000000000000000000000100000000	ZINC71786601
+0000000000000224000000012000000000000080004240000000200000002000100000000080000000000000000000000100000200200000000000000000080000000000000400000000000000000200000040400000000000001000000000000204000000000000000000000000010000000000000000000000000100000000	ZINC71786602
+00000000000000040000000000020000200000800040400000000000001400001000000800a00005001000002000000001a0000010004001000000000000000008000800040400000000000000000200008000400002000000001000000000000004000000000000000000008000000000000100000000000000008100000000	ZINC71786717
+0000000000000200000000010000000000000000000000000000000000000000100000000000000100000000000000000100000000204000000000000000000008000800000000000000800000000000000000400000000000000000000000000000000000000000000000000000080000000000000000000000000100000000	ZINC71786720
+0000000000000004000000000000000000008002000040000000000000000000100000000080000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000400000000000001000000000000004000000000000000000000020400000000000000000000000000000000008	ZINC71786766
+0000000000000200000000010000000000000000000000000000000000000000100000000000000100000000000000000100000000204002000000000000000008000800000000000000800100000000000000400000000000000000000000000000000000000000000000000000080000000000000000000000000100000000	ZINC71786843
+0022000200000224000404012000000000000090044848000008200002002000100010004080000010000010000080000102000202200000400100000040082040010040000404000000010002010200000001510000200088001000000000100204002400001800000000000000000000040000000010000080000910000000	ZINC71786875
+0022000200000224000404012000000000000090044848000008200002002000100010004080000010000010000080000102000202200000400100000040082040010040000404000000010002010200000001510000200088001000000000100204002400001800000000000000000000040000000010000080000910000000	ZINC71786876
+0000000000000224000000812000000000100080004040040000200080002800100000000080000000020000000004000100000200200000000000000000080000000000000400001002000008800204001040400000000000801000400000000204000000000000000000000000010000000000000000000000000100000100	ZINC71786879
+0000000000000224000000012000000000000080004040000000200000002000100000000080000000000000000000000100000200200002000000000000080000000000000400000000000000000200000000400000000000001000000000000204000000000000000000000000000000000000000000000000000100000000	ZINC71786939
+0000000000000224000000012000000000000080004040000000200000002000100000000080000000000000000000000100000200200002000000000000080000000000000400000000000000000200000000400000000000001000000000000204000000000000000000000000000000000000000000000000000100000000	ZINC71786940
+0000000000000224000000810000000000100080000000000000000000000000100000000000000000020000000000000100000000200002000000000000000000000000000400000000000108800004001000400000000000801000400000000004000000000000000000000000000000000000000000000000000100000100	ZINC71786953
+0000000000000200000000010000000000000000000000000000000000000000100000000000000000020000000000000100000000200000000000000000000000000000000000000000000008800004001000400000000000000000000000000000000000000000000000000000000000000000000000000000000100000100	ZINC71786962
+002200000000020001000400000000000000001000000000000000000000000018001000000000001006041000000000010200000020000200000000000000000000000000000000000000000a800004001001400000200080000000000000000000002000000000100000000000000000040000000010000010000100000300	ZINC71786970
+0002000000400000010004000000000800000010000000000000000000000000180010022100000020060430000000000102000000000000000000000000000000000000000000800120000002800002002001400000200080000000000000000800002000000000100000000000000000040004000010000030000100000000	ZINC71786975
+0002000000400000010004000000000800000010000000000000000000000000180010022100000020060430000000000102000000000000000000000000000000000000000000800120000002800002002001400000200080000000000000000800002000000000100000000000000000040004000010000030000100000000	ZINC71786976
+0000000000080024000200000000000000000080004040000000000000000000100000000080000000000000080000000100000000200000000000000000000000000000000400000000000000000200000000408000000000001000000000000004000000000000000000000020400000000000000000000000000100000000	ZINC71787032
+0000000000080024000200000000000000000080004040000000000000000000100000000080000000000000080000000100000000200000000000000000000000000000000400000000000000000200000000408000000000001000000000000004000000000000000000000020400000000000000000000000000100000000	ZINC71787033
+0004000000000004020002000200400000000080002000000000008000000000100040000000000000000008000100000100000000200000000000020000000000000000000400001000200000000000008000400000100840081800000800000004000080000080000000000000000000020100020100000000000100000000	ZINC71787046
+0000000000000200000000000000000000000000000000000000000000000000100000000000000000000000000000000100000000200000000000000000000000000000000000000000000000000000000000400000000000000000000000000000000000000000000000000000000000000000000000000000000100000000	ZINC71787049
+0000020000000000000000000000000000000000000000000000000800000000100000000000000000010000000000000100000000000000000000000000000000000000000000000000000000000000000000400000000000000000000000000000000000000000000000000000000000000000000000000000000100000200	ZINC71787088
+0008820000000224000000012000800000000080004040000000200800002000100000000080000000010000000000000100000200200002200000000000080000000000000400000400000000000200000000400000000000001000004000000204000000000040000000000000100000000000000000002000000101000200	ZINC71787092
+0008820000000224000000012000800000000080004040000000200800002000100000000080000000010000000000000100000200200002200000000000080000000000000400000400000000000200000000400000000000001000004000000204000000000040000000000000100000000000000000002000000101000200	ZINC71787093
+a000000c000000c000006600000000010040000000000200400000000004000000000000000080202080000840000640000412800000200008080002000000001c000c000001022000008000020800800000004004000000400000000001000000002000000000020c4000000000840020020400004100601808808002400000	ZINC71787147
+00020000000000800100040000000000000000100000000000000000000000001800100000000001400e0410000000000100000000004000000000000000000008001800000000000000000110800004001001400000200080000000000200000000000000000000008000000000080000040000000010000010000100000100	ZINC71788036
+000000000000000000000c00000000000000000000000000000000000000000010004000001000c1000a0018000000800100400000004000000000000000000008000800800000000000000110800004001001400800000080000000000000000000000000000000000000000000080000040000000000000000000104000100	ZINC71788597
+000000000000000000000c00000000000000000000000000000000000000000010004000001000c1100a0018000000800100400000204000000000000000000008000800800000000000800008800004001001400800000080000000000000000000000000000000000000000000080000040000000000000000000104000100	ZINC71788598
+002a00000000020000000400000000000000001000000000000000000100000010001000800000011000001000000000010200000020c002000000000000000008000800000000000000800002000000000001400000200080000000000000000000002000000000100000000000180000040000000010000000000100000000	ZINC71788731
+0022000000004800000000000042000000000060000000404400000020040000100000000000000100800002a0000020010404002000c030000000001000000018902812080000000000008000080480008000400800210021000040408910000000003000010000080000100008200200010100000400000000004020000000	ZINC71788781
+0022000000004800000000000042000000000060000000404400000020040000100000000000000100800002a0000020010404002000c030000000001000000018902812080000000000008000080480008000400800210021000040408910000000003000010000080000100008200200010100000400000000004020000000	ZINC71788782
+0002000000000000100004000000000800000000000000000000000000000000100000020100000000000030000000080002000000000000000000000000000000000000000000000020000002000000000000400000200020010000000000000000000000000000000000000000000000040004000010000004000000000000	ZINC71788798
+000200000040000010000400000000080000000000000000000000000000000010000002000000000006003000000000000000001000000000000000000000000000000001000000002000000280000a003000400000200000010000000000000000000000000000000000000000000000040004000010000000000000000000	ZINC71788832
+0000010100000000000004000000000000000000000000000000001000000000100000000002000000000010000000000000000000000000000000000000000400000000000000000000040000000100000000400000000000400000000000000000000000000000000000000000000040041000000000000000000000000000	ZINC71788841
+8000010100000000000000000000000008000000000000000000001000000000100000000004000000000000000000000000000000000000000000000000400402000000000000000000040000000100000000400000000000400000000000000000000000000000000000000000000000001000000000000000000000000000	ZINC71788843
+00000101000000000000000000100000000000000000000000000010000200001000000000040001000a0000000000000000400000000000000000000000000408000800000000000000040000800100001000400000000000400000000000000000000000000000000000000000000000001000000000000000000000000000	ZINC71788844
+0004020000200000020002000000400000400000000004080000000000400400100040000000802000811008000100400100000000042000040000020000000004000400000000400008000124080003001800400400100040000800000840000000000000200000000000000010040010028000004100000040000202800000	ZINC71788864
+000002008020008001000200040000000000000040000200000900800064000004004000002080200083020800000040000002000000200000000002000000000c000402000002400000100004880003001800400400080040000000000000000000200000008004040000002000041000020010014100600808000202800000	ZINC71788946