mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
56170a455d
* Add support for Marvin files * And MRV lib to the Java wrapper * And MRV lib to the Java wrapper * Removed use of void * in MarvinParser.cpp and MarvinParser.h * Changes as per code review from Greg * Changes for PR review - many virtual methods * changes as per Jonathan's comments * some suggested changes * PR review changes and fixed unit tests * after merge, changes to make it run * More PR review changes * removed unneeded std::move()s · rdkit/rdkit@b4b8b9a · GitHub * More PR review changes * fix a compile error * more defensive programming * reorder * final? PR review updates * Erata --------- Co-authored-by: Tad Hurst <tad.hurst@collaborativedrug.com> Co-authored-by: greg landrum <greg.landrum@gmail.com> Co-authored-by: tadhurst-cdd <112502803+tadhurst-cdd@users.noreply.github.com>
283 lines
8.6 KiB
Plaintext
283 lines
8.6 KiB
Plaintext
|
|
RDKit 2D
|
|
|
|
0 0 0 0 0 0 0 0 0 0999 V3000
|
|
M V30 BEGIN CTAB
|
|
M V30 COUNTS 129 128 3 0 0
|
|
M V30 BEGIN ATOM
|
|
M V30 1 O -10.621083 12.098017 0.000000 0
|
|
M V30 2 C -9.287383 12.868017 0.000000 0
|
|
M V30 3 C -7.953583 12.098017 0.000000 0
|
|
M V30 4 N -6.620083 12.868017 0.000000 0
|
|
M V30 5 C -5.286383 12.098017 0.000000 0
|
|
M V30 6 C -3.952583 12.868017 0.000000 0
|
|
M V30 7 C -7.183583 10.764317 0.000000 0
|
|
M V30 8 C -7.953583 9.430617 0.000000 0
|
|
M V30 9 N -7.183583 8.096817 0.000000 0
|
|
M V30 10 C -7.953583 6.763317 0.000000 0
|
|
M V30 11 C -7.183583 5.429617 0.000000 0
|
|
M V30 12 N -7.953583 4.095817 0.000000 0
|
|
M V30 13 C -7.183583 2.762317 0.000000 0
|
|
M V30 14 C -7.953583 1.428517 0.000000 0
|
|
M V30 15 N -7.183583 0.094817 0.000000 0
|
|
M V30 16 C -7.953583 -1.238883 0.000000 0
|
|
M V30 17 O -9.287383 14.408017 0.000000 0
|
|
M V30 18 O -5.286383 10.558017 0.000000 0
|
|
M V30 19 C -2.618883 12.098017 0.000000 0
|
|
M V30 20 N -1.285383 12.868017 0.000000 0
|
|
M V30 21 C -1.848883 10.764317 0.000000 0
|
|
M V30 22 N -2.618883 9.430617 0.000000 0
|
|
M V30 23 C -1.848883 8.096817 0.000000 0
|
|
M V30 24 C -2.618883 6.763317 0.000000 0
|
|
M V30 25 N -1.848883 5.429617 0.000000 0
|
|
M V30 26 C -2.618883 4.095817 0.000000 0
|
|
M V30 27 C -1.848883 2.762317 0.000000 0
|
|
M V30 28 N -2.618883 1.428517 0.000000 0
|
|
M V30 29 C -1.848883 0.094817 0.000000 0
|
|
M V30 30 C -2.618883 -1.238883 0.000000 0
|
|
M V30 31 O -9.493583 9.430617 0.000000 0
|
|
M V30 32 O -0.308883 10.764317 0.000000 0
|
|
M V30 33 C -7.183583 -2.572483 0.000000 0
|
|
M V30 34 C -7.953583 -3.906183 0.000000 0
|
|
M V30 35 O -7.183583 -5.239883 0.000000 0
|
|
M V30 36 C -7.953583 -6.573483 0.000000 0
|
|
M V30 37 C -7.183583 -7.907183 0.000000 0
|
|
M V30 38 O -7.953583 -9.240983 0.000000 0
|
|
M V30 39 C -1.848883 -2.572483 0.000000 0
|
|
M V30 40 O -2.618883 -3.906183 0.000000 0
|
|
M V30 41 C -1.848883 -5.239883 0.000000 0
|
|
M V30 42 C -2.618883 -6.573483 0.000000 0
|
|
M V30 43 O -1.848883 -7.907183 0.000000 0
|
|
M V30 44 C -2.618883 -9.240983 0.000000 0
|
|
M V30 45 O -9.493583 -3.906183 0.000000 0
|
|
M V30 46 O -0.308883 -2.572483 0.000000 0
|
|
M V30 47 C 4.242417 12.538017 0.000000 0
|
|
M V30 48 C 5.576117 11.768017 0.000000 0
|
|
M V30 49 N 6.909917 12.538017 0.000000 0
|
|
M V30 50 C 8.243417 11.768017 0.000000 0
|
|
M V30 51 C 9.577217 12.538017 0.000000 0
|
|
M V30 52 C 10.910917 11.768017 0.000000 0
|
|
M V30 53 O 4.242417 14.078217 0.000000 0
|
|
M V30 54 C 5.576117 10.228217 0.000000 0
|
|
M V30 55 O 8.243417 10.228217 0.000000 0
|
|
M V30 56 N 12.244417 12.538017 0.000000 0
|
|
M V30 57 C 10.910917 10.228217 0.000000 0
|
|
M V30 58 O 12.244417 9.458017 0.000000 0
|
|
M V30 59 N 9.577217 9.458017 0.000000 0
|
|
M V30 60 C 9.577217 7.918017 0.000000 0
|
|
M V30 61 C 4.242417 9.458017 0.000000 0
|
|
M V30 62 N 4.242417 7.918017 0.000000 0
|
|
M V30 63 O 2.908917 10.228217 0.000000 0
|
|
M V30 64 C 5.576117 7.148217 0.000000 0
|
|
M V30 65 C 5.576117 5.608217 0.000000 0
|
|
M V30 66 C 8.243417 7.148217 0.000000 0
|
|
M V30 67 C 8.243417 5.608217 0.000000 0
|
|
M V30 68 C 9.577217 4.838017 0.000000 0
|
|
M V30 69 C 9.577217 3.298217 0.000000 0
|
|
M V30 70 C 10.910917 2.528217 0.000000 0
|
|
M V30 71 C 4.242417 4.838017 0.000000 0
|
|
M V30 72 C 4.242417 3.298217 0.000000 0
|
|
M V30 73 C 2.908917 2.528217 0.000000 0
|
|
M V30 74 C 2.908917 0.988017 0.000000 0
|
|
M V30 75 C -12.161083 12.098017 0.000000 0
|
|
M V30 76 C -7.183583 -10.574683 0.000000 0
|
|
M V30 77 C -5.880683 -11.326883 0.000000 0
|
|
M V30 78 C -8.486383 -11.326883 0.000000 0
|
|
M V30 79 C -7.183583 -9.070383 0.000000 0
|
|
M V30 80 O -10.621083 12.098017 0.000000 0
|
|
M V30 81 C -9.287383 12.868017 0.000000 0
|
|
M V30 82 C -7.953583 12.098017 0.000000 0
|
|
M V30 83 N -6.620083 12.868017 0.000000 0
|
|
M V30 84 C -5.286383 12.098017 0.000000 0
|
|
M V30 85 C -3.952583 12.868017 0.000000 0
|
|
M V30 86 C -7.183583 10.764317 0.000000 0
|
|
M V30 87 C -7.953583 9.430617 0.000000 0
|
|
M V30 88 N -7.183583 8.096817 0.000000 0
|
|
M V30 89 C -7.953583 6.763317 0.000000 0
|
|
M V30 90 C -7.183583 5.429617 0.000000 0
|
|
M V30 91 N -7.953583 4.095817 0.000000 0
|
|
M V30 92 C -7.183583 2.762317 0.000000 0
|
|
M V30 93 C -7.953583 1.428517 0.000000 0
|
|
M V30 94 N -7.183583 0.094817 0.000000 0
|
|
M V30 95 C -7.953583 -1.238883 0.000000 0
|
|
M V30 96 O -9.287383 14.408017 0.000000 0
|
|
M V30 97 O -5.286383 10.558017 0.000000 0
|
|
M V30 98 C -2.618883 12.098017 0.000000 0
|
|
M V30 99 N -1.285383 12.868017 0.000000 0
|
|
M V30 100 C -1.848883 10.764317 0.000000 0
|
|
M V30 101 N -2.618883 9.430617 0.000000 0
|
|
M V30 102 C -1.848883 8.096817 0.000000 0
|
|
M V30 103 C -2.618883 6.763317 0.000000 0
|
|
M V30 104 N -1.848883 5.429617 0.000000 0
|
|
M V30 105 C -2.618883 4.095817 0.000000 0
|
|
M V30 106 C -1.848883 2.762317 0.000000 0
|
|
M V30 107 N -2.618883 1.428517 0.000000 0
|
|
M V30 108 C -1.848883 0.094817 0.000000 0
|
|
M V30 109 C -2.618883 -1.238883 0.000000 0
|
|
M V30 110 O -9.493583 9.430617 0.000000 0
|
|
M V30 111 O -0.308883 10.764317 0.000000 0
|
|
M V30 112 C -7.183583 -2.572483 0.000000 0
|
|
M V30 113 C -7.953583 -3.906183 0.000000 0
|
|
M V30 114 O -7.183583 -5.239883 0.000000 0
|
|
M V30 115 C -7.953583 -6.573483 0.000000 0
|
|
M V30 116 C -7.183583 -7.907183 0.000000 0
|
|
M V30 117 O -7.953583 -9.240983 0.000000 0
|
|
M V30 118 C -1.848883 -2.572483 0.000000 0
|
|
M V30 119 O -2.618883 -3.906183 0.000000 0
|
|
M V30 120 C -1.848883 -5.239883 0.000000 0
|
|
M V30 121 C -2.618883 -6.573483 0.000000 0
|
|
M V30 122 O -1.848883 -7.907183 0.000000 0
|
|
M V30 123 C -2.618883 -9.240983 0.000000 0
|
|
M V30 124 O -9.493583 -3.906183 0.000000 0
|
|
M V30 125 O -0.308883 -2.572483 0.000000 0
|
|
M V30 126 C -7.183583 -10.574683 0.000000 0
|
|
M V30 127 C -5.880683 -11.326883 0.000000 0
|
|
M V30 128 C -8.486383 -11.326883 0.000000 0
|
|
M V30 129 C -7.183583 -9.070383 0.000000 0
|
|
M V30 END ATOM
|
|
M V30 BEGIN BOND
|
|
M V30 1 1 1 2
|
|
M V30 2 1 2 3
|
|
M V30 3 2 2 17
|
|
M V30 4 1 3 4
|
|
M V30 5 1 3 7
|
|
M V30 6 1 4 5
|
|
M V30 7 1 5 6
|
|
M V30 8 2 5 18
|
|
M V30 9 1 6 19
|
|
M V30 10 1 7 8
|
|
M V30 11 1 8 9
|
|
M V30 12 2 8 31
|
|
M V30 13 1 9 10
|
|
M V30 14 1 10 11
|
|
M V30 15 1 11 12
|
|
M V30 16 1 12 13
|
|
M V30 17 1 13 14
|
|
M V30 18 1 14 15
|
|
M V30 19 1 15 16
|
|
M V30 20 1 16 33
|
|
M V30 21 1 19 20
|
|
M V30 22 1 19 21
|
|
M V30 23 1 21 22
|
|
M V30 24 2 21 32
|
|
M V30 25 1 22 23
|
|
M V30 26 1 23 24
|
|
M V30 27 1 24 25
|
|
M V30 28 1 25 26
|
|
M V30 29 1 26 27
|
|
M V30 30 1 27 28
|
|
M V30 31 1 28 29
|
|
M V30 32 1 29 30
|
|
M V30 33 1 30 39
|
|
M V30 34 1 33 34
|
|
M V30 35 1 34 35
|
|
M V30 36 2 34 45
|
|
M V30 37 1 35 36
|
|
M V30 38 1 36 37
|
|
M V30 39 1 37 38
|
|
M V30 40 1 38 76
|
|
M V30 41 1 39 40
|
|
M V30 42 2 39 46
|
|
M V30 43 1 40 41
|
|
M V30 44 1 41 42
|
|
M V30 45 1 42 43
|
|
M V30 46 1 43 44
|
|
M V30 47 1 47 48
|
|
M V30 48 2 47 53
|
|
M V30 49 1 48 49
|
|
M V30 50 1 48 54
|
|
M V30 51 1 49 50
|
|
M V30 52 1 50 51
|
|
M V30 53 2 50 55
|
|
M V30 54 1 51 52
|
|
M V30 55 1 52 56
|
|
M V30 56 1 52 57
|
|
M V30 57 1 54 61
|
|
M V30 58 2 57 58
|
|
M V30 59 1 57 59
|
|
M V30 60 1 59 60
|
|
M V30 61 1 60 66
|
|
M V30 62 1 61 62
|
|
M V30 63 2 61 63
|
|
M V30 64 1 62 64
|
|
M V30 65 1 64 65
|
|
M V30 66 1 65 71
|
|
M V30 67 1 66 67
|
|
M V30 68 1 67 68
|
|
M V30 69 1 68 69
|
|
M V30 70 1 69 70
|
|
M V30 71 1 71 72
|
|
M V30 72 1 72 73
|
|
M V30 73 1 73 74
|
|
M V30 74 1 20 47
|
|
M V30 75 1 75 80
|
|
M V30 76 1 76 77
|
|
M V30 77 1 76 78
|
|
M V30 78 1 76 79
|
|
M V30 79 1 80 81
|
|
M V30 80 1 81 82
|
|
M V30 81 2 81 96
|
|
M V30 82 1 82 83
|
|
M V30 83 1 82 86
|
|
M V30 84 1 83 84
|
|
M V30 85 1 84 85
|
|
M V30 86 2 84 97
|
|
M V30 87 1 85 98
|
|
M V30 88 1 86 87
|
|
M V30 89 1 87 88
|
|
M V30 90 2 87 110
|
|
M V30 91 1 88 89
|
|
M V30 92 1 89 90
|
|
M V30 93 1 90 91
|
|
M V30 94 1 91 92
|
|
M V30 95 1 92 93
|
|
M V30 96 1 93 94
|
|
M V30 97 1 94 95
|
|
M V30 98 1 95 112
|
|
M V30 99 1 98 99
|
|
M V30 100 1 98 100
|
|
M V30 101 1 100 101
|
|
M V30 102 2 100 111
|
|
M V30 103 1 101 102
|
|
M V30 104 1 102 103
|
|
M V30 105 1 103 104
|
|
M V30 106 1 104 105
|
|
M V30 107 1 105 106
|
|
M V30 108 1 106 107
|
|
M V30 109 1 107 108
|
|
M V30 110 1 108 109
|
|
M V30 111 1 109 118
|
|
M V30 112 1 112 113
|
|
M V30 113 1 113 114
|
|
M V30 114 2 113 124
|
|
M V30 115 1 114 115
|
|
M V30 116 1 115 116
|
|
M V30 117 1 116 117
|
|
M V30 118 1 117 126
|
|
M V30 119 1 118 119
|
|
M V30 120 2 118 125
|
|
M V30 121 1 119 120
|
|
M V30 122 1 120 121
|
|
M V30 123 1 121 122
|
|
M V30 124 1 122 123
|
|
M V30 125 1 126 127
|
|
M V30 126 1 126 128
|
|
M V30 127 1 126 129
|
|
M V30 128 1 99 1
|
|
M V30 END BOND
|
|
M V30 BEGIN SGROUP
|
|
M V30 1 MUL 0 -
|
|
M V30 ATOMS=(100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -
|
|
M V30 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 76 -
|
|
M V30 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100-
|
|
M V30 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118-
|
|
M V30 119 120 121 122 123 124 125 126 127 128 129) XBONDS=(2 74 75) -
|
|
M V30 PATOMS=(50 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -
|
|
M V30 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 76 -
|
|
M V30 77 78 79) MULT=2
|
|
M V30 2 SUP 0 ATOMS=(4 126 127 128 129) XBONDS=(1 118) LABEL=tBu
|
|
M V30 3 SUP 0 ATOMS=(4 76 77 78 79) XBONDS=(1 40) LABEL=tBu
|
|
M V30 END SGROUP
|
|
M V30 END CTAB
|
|
M END
|