SP based fingerprint output

SPNina

Nina's example for CDK Hashed Fingerprinter failure.

        
"InChI=1S/C23H30/c24-15(25-24)4-2-1-3(2)6(1,2,4,15)5(2,4,15,36(15)32(15)45(4,5,15,36)43(4,5,15)28(4)15)7(1,2,3,4,6,15,27(2)41(1,2,7)35(1,2)7)12(1,2,3,6)10-11(12)13(1,3,10,12,30-31(13)46(3,12,13,30)42(1,3,12)13)19(3,10,11,12)9(6)8(4,5,6)14(4,5,6,9,15)17(8,9,19)16(9,10,11,19)18(8,9,14,17,19,47(8,9,14,17)48(8,9,14)37(8,14)38(8,14)48)20(3,9,10,11,12,13,16,17,19)21(10,11,13,19)22(10,11,19,20,26-39(10,21)22,33(21)34(21)22,40(21)44(11,21,22)49(10,11,21,22)40)23(9,10,11,16,17,18,19,20,21)29(16)52(16,17,18,23)50(16,17,18,23)51(16,17,18,23)52/h28H",
        
"InChI=1S/C4Cl12/c5-1-2(5)3(1)4(1,2)7(3)8(3,4)12(1,2,3,4)10(1,2,3,4)6(1,2,5,14(1,2,3,4,5,10,12)16(1,2,3,4,7,8,10)12)13(1,2,3,4,5)9(1,2,3,4,5)11(1,2,3,4,7,13)15(1,2,3,4,7,8,9)13",
        
"InChI=1S/C30H28N6O6S4/c37-27-23(54(27)55(23)27)25(27,60(23,27)61(23,27)37)11-12(25)24(11,43-44-25)14-19(9-6-2-3(6,48-2,51(2)6)8(2,6,9)17(6,9,19,52(8)9)28(9,14,19,24,63(8,9,17)19)34(14,17,19,24,57(14,19)28)36(11,12,14,24,28,66(14,24,28)34)40(11,12,24)33(11,12,23,25,27,59(23,25)27)41(11,12,25,36)40)21-15-4-1(47-4)5(4,15,50(1)4)16(4,15,21)29(15,21)22(21)26(29)10-7-18(10)13-20(18,42(13,49-13)58(13)64(13,20,42)65(13,20,42)58)31(7,10,18,38(7)18,53(18)20)46(18,20)45(10,26)39(7,10,26)32(7,10,22,26)35(21,22,26,29,56(22)32)30(15,16,21,22,26,29,62(5,15,16)29,67(15,16,26)29)68(21,22,29)35/h1-2,14,20,22,37H",
        
"InChI=1S/C76H68/c77-10(5-15-17(5)27(15,107(15,17)81-17)21-22-25(15,21,27,99(21)27)26(21,22)16(5)18(5)28(16,22,26,100(22)26)108(16,18)82-18)19(77)20(10,78-10)29(19)30(19,20)41(29)31-32(41)46-40-48(32,46,86-106(46)48)58(29,30,31,32,41,102(32)48,110(29,30)41)57(29,30,31,32,41,109(29,30)41)47(31,101(31)57)39-45(31,47,105(47)85-47)53(39)65(39,45,125(39,53,89-53)123(39,45,47)53)66(40,46)54(40,46,90-126(40,54,66)124(40,46,48)54)70(65,66)61-35-36(61,62(35,61,70)69(53,61,65,66,70)72(61,62,65,66,70,129(61,62,69,93-61)133(61,65,69,72)121(53,65)69,130(61,62,70,94-62)134(62,66,70,72)122(54,66)70)76(39,40,45,46,53,54,65,66,69,70)73(31,32,39,40,41,45,46,47,48,57)58)42(35)49-33-37-43(33,49)51(33,49,87-117(33,51)113(33,43)51)59(35,36,42,49,103(49)51,111(35,36)42)50(42,49)34-38-44(34,50)52(34,50,88-118(34,52)114(34,44)52)60(35,36,42,49,50,59,104(50)52,112(35,36)42)75(33,34,42,43,44,49,50,51,52,59)74(33,34,37,38,43,44)63(37,43,115(37,43)83-37)64(38,44,74,116(38,44)84-38)67(37,63,74)55-2-1(4-6-8(11(4,6)79-97(6)11)13-14-9-7(4,12(4,9)80-98(7)12)24(9,13,14,96(9)14)23(6,8,13,14)95(8)13)3(2,55)56(2,55,67)68(38,55,63,64,67,74)71(55,56,63,64,67,74,127(55,56,67,91-55)131(55,63,67,71)119(37,63)67)128(55,56,68,92-56)132(56,64,68,71)120(38,64)68/h8-9,13-14,19-22,27-28H",
        
"InChI=1S/C12H37O3/c16-5-1-3-6(1,5)9(1,3,5,16,21-39(9)22-9,10(1,3,5,6,17-5,29(1)30(1)10,41(1,5)18-5,26-48(1,3,6,9)10)43(6)37(6)44(6,10)43)13(3)4-2-7(33(5)34(5)7)8(2,4,13)11(2,4,7,13,23-40(11)24-11,35(7)36(7)11,14(3,4,6,9,13,27(3)6)15(3,4,8,9,11,13)28(4)8)12(2,4,7,8,19-7,31(2)32(2)12,42(2,7)20-7,25-47(2,4,8)12)45(8)38(8)46(8,12)45/h1-4H",
       
 "InChI=1S/C18H44/c19-45-10-6-7(10,33(6)34(6)7,35(6)36(6)7)11(6,10)14(10,45)3-5(14,31(3)32(3)5)8(3,10,14)15(3,5,14,22-5,44(3,5,8)14,17(6,7,8,10,11,14,45)18(6,7,8,10,11,14,23-8,24-8,38(10)17,48(6,7,10,11,17)49(6,7,10,11,17)18)39(11)50(8,10,11,17,18)52(8,10,11,14,17,18)42(11,17)25-11)4(14,41(14,15)45)9(3,5,15)1-2(9,27(1)28(1)2,29(1)30(1)2)12(1,3,5,9,15)13(1,2,4,9,15,20-4,21-4)16(1,2,3,4,5,9,12,14,15,37(9)13,46(1,2,9,12)13)43(12,26-12)51(4,9,12,13,15,16)47(4,9,12,13,16)40(12)13/h1-8,14,19H",
       
 "InChI=1S/C32.C18H13PS2.C10H15.C2Cl2.2CF3O3S.2Ru/c1-6-9(1)18(1,6)2-7-8(2)15(7)3-5-4-16-10-11(16)12(10)19-13-14(19)17(6,13,19)21(13,14,19)20(9,18)22(15)23(16)24(3,4,5,22)27(3,5,15,22,23)26(2,7,8,18,20,22)25(1,6,9,18,20,21,32(7,8,15,20,22,24,26)27)31(13,14,17,19,21,23)29(10,11,12,16,23,24)28(4,5,16,22,23,24,27)30(10,11,12,19,21,23,29)31;20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)21;1-6-7(2)9(4)10(5)8(6)3;3-1-2(3)4-1;2*2-1(3,4)8(5,6)7;;/h;1-13H;1-5H3;;;;;",
        
"InChI=1S/C8H16Cl16/c25-1-3-5(1)7(1,3,25,29(3)5)11(1)9(1,19(1,3,5,7,11)17(3,5,7)21(1,3,5,7,19,33(3,5)17,37(5,17)39(3,5,17)21)23(1,3,5,7,9,11,17,19,27(1)19)31(1,7)25)15(3,5,7,11)13(3,5,7,35(3,7)15)14-4-2-6(4,14)8(2,4,14,30(4)6)12(2)10(2,16(4,6,8,12,14)36(4,8)14)20(2,4,6,8,12)18(4,6,8)22(2,4,6,8,20,34(4,6)18,38(6,18)40(4,6,18)22)24(2,4,6,8,10,12,18,20,28(2)20)32(2,8)26(2)8"

 
I have resolved this by Shortest path based new fingerprinted (https://github.com/asad/ShortestPathMoleculeFingerprinter).

Here is the output.
Atoms 52 Bonds 194 FP Density 34 Elapsed time 796 Bitset {18, 22, 68, 86, 98, 105, 151, 183, 191, 201, 262, 282, 307, 318, 337, 355, 372, 379, 396, 415, 421, 443, 467, 492, 550, 577, 587, 660, 664, 671, 726, 728, 769, 1005}

Atoms 16 Bonds 72 FP Density 19 Elapsed time 30 Bitset {86, 199, 220, 243, 255, 269, 295, 375, 443, 546, 550, 552, 577, 581, 587, 628, 657, 659, 967}

Atoms 68 Bonds 197 FP Density 615 Elapsed time 720 Bitset {2, 4, 8, 10, 12, 15, 16, 18, 19, 20, 21, 22, 23, 27, 30, 33, 34, 35, 38, 40, 45, 46, 49, 50, 51, 52, 53, 55, 56, 57, 58, 59, 60, 61, 64, 65, 66, 67, 68, 70, 73, 74, 75, 77, 80, 81, 83, 85, 86, 90, 91, 92, 96, 97, 98, 100, 103, 104, 105, 110, 112, 114, 115, 117, 118, 121, 122, 123, 124, 126, 129, 131, 132, 134, 136, 137, 138, 139, 140, 141, 145, 146, 147, 149, 150, 151, 152, 154, 155, 161, 162, 163, 164, 166, 167, 168, 170, 175, 177, 178, 180, 182, 183, 184, 186, 187, 189, 191, 194, 195, 197, 201, 202, 204, 205, 206, 208, 210, 212, 213, 214, 215, 216, 217, 218, 219, 220, 222, 223, 225, 227, 229, 231, 233, 234, 235, 236, 237, 238, 239, 240, 241, 244, 246, 249, 251, 252, 255, 256, 257, 258, 259, 261, 262, 263, 265, 266, 267, 270, 271, 277, 278, 280, 282, 283, 286, 287, 288, 290, 291, 292, 294, 295, 296, 297, 299, 301, 302, 305, 306, 307, 308, 312, 313, 314, 315, 316, 318, 320, 321, 323, 324, 325, 327, 329, 330, 332, 334, 335, 336, 337, 339, 341, 342, 346, 348, 349, 350, 351, 353, 355, 357, 360, 364, 365, 367, 368, 370, 372, 374, 375, 376, 377, 379, 380, 382, 383, 384, 387, 388, 389, 390, 392, 394, 396, 398, 403, 404, 405, 408, 410, 413, 415, 416, 418, 419, 420, 421, 423, 424, 427, 428, 429, 431, 433, 434, 439, 440, 443, 444, 445, 446, 449, 451, 452, 454, 455, 460, 461, 463, 465, 466, 467, 471, 472, 473, 475, 477, 479, 480, 482, 483, 484, 486, 487, 488, 489, 491, 492, 493, 494, 495, 496, 497, 499, 501, 503, 505, 506, 507, 508, 510, 512, 513, 514, 516, 518, 519, 521, 522, 524, 525, 527, 528, 530, 531, 532, 534, 536, 537, 539, 540, 541, 542, 543, 544, 545, 546, 547, 548, 549, 550, 551, 553, 554, 555, 558, 559, 560, 561, 562, 564, 565, 566, 567, 568, 570, 573, 574, 576, 577, 579, 582, 583, 584, 585, 586, 587, 588, 589, 590, 592, 593, 594, 595, 598, 599, 604, 605, 607, 609, 610, 611, 612, 614, 616, 620, 622, 623, 625, 629, 630, 631, 633, 634, 635, 636, 637, 638, 640, 641, 642, 643, 645, 646, 647, 648, 649, 650, 651, 653, 654, 656, 657, 658, 659, 660, 661, 664, 666, 667, 668, 670, 671, 673, 674, 676, 679, 680, 681, 682, 684, 685, 687, 690, 691, 692, 694, 696, 697, 699, 703, 704, 708, 709, 710, 711, 713, 714, 715, 716, 717, 720, 721, 724, 725, 726, 728, 729, 730, 731, 732, 733, 734, 735, 737, 738, 742, 744, 745, 747, 748, 749, 753, 755, 756, 757, 759, 761, 762, 763, 765, 766, 769, 771, 772, 775, 777, 780, 781, 783, 784, 785, 786, 788, 790, 791, 792, 793, 796, 797, 798, 799, 800, 801, 803, 804, 806, 807, 808, 809, 811, 812, 814, 818, 820, 823, 825, 827, 829, 830, 831, 832, 833, 834, 835, 837, 838, 842, 844, 845, 846, 849, 850, 851, 852, 857, 860, 863, 864, 866, 868, 869, 874, 876, 877, 878, 879, 880, 881, 882, 885, 886, 887, 888, 892, 893, 894, 896, 900, 901, 903, 904, 905, 906, 908, 917, 919, 921, 924, 926, 931, 932, 933, 934, 936, 937, 938, 939, 941, 943, 947, 950, 951, 952, 954, 955, 958, 961, 962, 964, 967, 968, 969, 970, 971, 972, 973, 974, 977, 979, 981, 982, 983, 984, 985, 988, 989, 990, 992, 995, 996, 997, 999, 1003, 1005, 1010, 1013, 1014, 1016, 1017, 1018, 1020, 1021, 1022}

Atoms 134 Bonds 402 FP Density 371 Elapsed time 979 Bitset {6, 9, 10, 14, 16, 17, 18, 19, 20, 21, 22, 24, 28, 29, 32, 33, 36, 37, 39, 41, 44, 46, 48, 49, 53, 57, 59, 63, 64, 67, 68, 72, 73, 78, 81, 83, 85, 86, 87, 88, 89, 91, 92, 97, 98, 99, 101, 105, 110, 116, 118, 121, 122, 125, 126, 128, 131, 134, 136, 144, 151, 161, 162, 167, 170, 175, 178, 182, 183, 190, 191, 193, 199, 200, 201, 202, 205, 208, 209, 210, 214, 215, 229, 232, 233, 236, 237, 239, 244, 246, 247, 249, 254, 256, 258, 261, 262, 265, 266, 272, 273, 277, 278, 280, 282, 285, 288, 290, 294, 296, 298, 301, 302, 303, 304, 307, 308, 309, 310, 317, 318, 321, 322, 323, 324, 328, 334, 337, 341, 343, 347, 348, 353, 354, 355, 357, 358, 360, 369, 371, 372, 373, 378, 379, 380, 383, 386, 387, 389, 390, 393, 396, 401, 403, 404, 410, 412, 415, 416, 421, 425, 426, 432, 438, 440, 442, 443, 444, 453, 454, 465, 466, 467, 468, 475, 476, 478, 483, 486, 492, 493, 495, 496, 499, 502, 503, 511, 513, 514, 522, 524, 527, 530, 534, 537, 538, 540, 541, 544, 546, 547, 548, 550, 551, 553, 555, 557, 558, 561, 562, 565, 568, 569, 571, 572, 573, 576, 577, 578, 581, 582, 584, 587, 592, 594, 596, 598, 599, 601, 604, 606, 610, 611, 614, 615, 617, 621, 622, 628, 630, 631, 632, 634, 638, 640, 641, 643, 644, 645, 648, 649, 651, 655, 657, 658, 660, 664, 666, 669, 671, 677, 680, 690, 692, 694, 695, 696, 697, 698, 699, 706, 710, 712, 715, 716, 723, 726, 728, 729, 733, 734, 741, 743, 745, 749, 754, 760, 761, 762, 763, 765, 766, 769, 776, 782, 787, 791, 793, 796, 799, 808, 816, 818, 820, 825, 826, 827, 830, 832, 839, 843, 844, 845, 849, 850, 854, 861, 864, 875, 877, 879, 882, 884, 886, 892, 893, 894, 895, 897, 898, 903, 905, 906, 907, 911, 913, 916, 917, 918, 923, 930, 933, 937, 938, 943, 948, 951, 952, 954, 955, 959, 961, 964, 965, 966, 969, 973, 976, 977, 978, 983, 988, 989, 990, 993, 997, 1003, 1005, 1009, 1014, 1018}

Atoms 48 Bonds 127 FP Density 95 Elapsed time 35 Bitset {2, 21, 22, 26, 44, 56, 57, 76, 81, 86, 105, 111, 116, 146, 150, 160, 183, 231, 257, 282, 291, 307, 318, 325, 337, 360, 372, 379, 384, 390, 396, 421, 423, 425, 434, 443, 444, 458, 467, 475, 490, 492, 502, 533, 544, 548, 550, 551, 558, 560, 568, 573, 577, 587, 593, 604, 610, 631, 632, 634, 636, 641, 645, 647, 659, 660, 664, 674, 676, 697, 706, 745, 757, 760, 761, 765, 769, 784, 789, 791, 800, 803, 840, 875, 889, 900, 903, 906, 946, 952, 963, 964, 969, 976, 985}

Atoms 52 Bonds 177 FP Density 49 Elapsed time 48 Bitset {18, 22, 67, 68, 86, 98, 104, 105, 106, 151, 183, 191, 201, 250, 262, 282, 307, 318, 337, 355, 371, 372, 379, 396, 404, 415, 418, 421, 443, 467, 492, 493, 522, 526, 550, 568, 577, 587, 634, 660, 664, 671, 698, 726, 728, 765, 769, 850, 1005}

Atoms 85 Bonds 157 FP Density 151 Elapsed time 45 Bitset {3, 24, 27, 31, 39, 46, 53, 57, 60, 68, 70, 73, 77, 97, 98, 99, 105, 114, 117, 120, 126, 128, 129, 132, 134, 135, 137, 141, 143, 151, 155, 157, 162, 164, 175, 188, 191, 196, 204, 208, 210, 222, 227, 243, 248, 255, 261, 268, 269, 271, 277, 279, 280, 288, 292, 297, 314, 317, 327, 344, 349, 357, 364, 375, 379, 384, 387, 389, 392, 403, 416, 422, 423, 429, 443, 444, 454, 461, 469, 485, 487, 488, 495, 510, 511, 512, 516, 517, 545, 546, 550, 560, 561, 577, 581, 583, 587, 589, 595, 605, 613, 631, 633, 638, 644, 656, 657, 664, 668, 670, 677, 687, 726, 732, 737, 743, 761, 770, 774, 778, 791, 795, 798, 811, 818, 827, 832, 864, 867, 869, 876, 884, 886, 916, 919, 920, 926, 929, 930, 933, 936, 943, 965, 970, 973, 979, 981, 994, 1003, 1008, 1019}

Atoms 40 Bonds 145 FP Density 124 Elapsed time 52 Bitset {2, 4, 25, 36, 40, 43, 47, 54, 75, 77, 83, 86, 87, 90, 118, 121, 125, 136, 153, 157, 166, 174, 175, 177, 183, 185, 190, 191, 192, 199, 206, 214, 218, 220, 225, 226, 233, 238, 240, 243, 252, 255, 267, 269, 295, 307, 318, 319, 325, 326, 329, 331, 347, 364, 368, 373, 375, 396, 398, 421, 431, 433, 443, 454, 455, 457, 467, 492, 493, 518, 529, 533, 536, 542, 546, 547, 550, 552, 559, 573, 577, 587, 606, 619, 623, 627, 628, 643, 657, 659, 660, 667, 688, 706, 739, 745, 746, 750, 757, 769, 774, 784, 786, 787, 790, 799, 810, 812, 843, 857, 863, 866, 871, 888, 894, 904, 929, 931, 937, 940, 967, 978, 993, 1006}