chelate 0.2.0

Parser for a bunch of molecular file formats
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104

@<TRIPOS>MOLECULE
*****
 46 50 0 0 0
SMALL
GASTEIGER

@<TRIPOS>ATOM
      1 C           3.5425    1.7594   -0.3301 C.2     1  UNL1        0.0819
      2 C           4.0722    0.4271   -0.6414 C.2     1  UNL1       -0.0330
      3 C           5.4046    0.5948   -0.9332 C.2     1  UNL1       -0.0330
      4 C           5.7077    2.0233   -0.7938 C.2     1  UNL1        0.0820
      5 N           4.6359    2.6819   -0.4602 N.2     1  UNL1       -0.2453
      6 C           2.2453    2.0144    0.0720 C.2     1  UNL1        0.0732
      7 C           7.0919    2.5986   -1.0326 C.2     1  UNL1        0.0753
      8 C           7.3872    3.9289   -0.9362 C.2     1  UNL1        0.0820
      9 C           8.6769    4.5272   -1.2897 C.2     1  UNL1       -0.0330
     10 C           8.5027    5.8810   -1.2020 C.2     1  UNL1       -0.0330
     11 C           7.1119    6.1176   -0.7855 C.2     1  UNL1        0.0819
     12 N           6.4932    4.9905   -0.6104 N.2     1  UNL1       -0.2453
     13 C           6.5369    7.5128   -0.6292 C.2     1  UNL1        0.0732
     14 C           5.2649    7.8237   -0.2552 C.ar    1  UNL1        0.0573
     15 C           4.7558    9.1077   -0.0951 C.ar    1  UNL1       -0.0351
     16 C           3.4494    8.9743    0.3283 C.ar    1  UNL1       -0.0351
     17 C           3.1696    7.6119    0.3767 C.ar    1  UNL1        0.0573
     18 N           4.2960    6.9361    0.0353 N.ar    1  UNL1       -0.3531
     19 C           1.9680    7.0662    0.7505 C.2     1  UNL1        0.0712
     20 C           1.6437    5.5718    0.7432 C.ar    1  UNL1        0.0573
     21 C           0.5408    5.0173    1.3785 C.ar    1  UNL1       -0.0351
     22 C           0.5988    3.6456    1.1936 C.ar    1  UNL1       -0.0351
     23 C           1.7373    3.3845    0.4523 C.ar    1  UNL1        0.0573
     24 N           2.3351    4.5562    0.1489 N.ar    1  UNL1       -0.3531
     25 H           3.5448   -0.5177   -0.6478 H       1  UNL1        0.0640
     26 H           6.0899   -0.1968   -1.2053 H       1  UNL1        0.0640
     27 C           1.3847    0.8368    0.3047 C.1     1  UNL1       -0.0655
     28 H           9.5919    4.0317   -1.5878 H       1  UNL1        0.0640
     29 H           9.2648    6.6190   -1.4157 H       1  UNL1        0.0640
     30 H           5.2735   10.0468   -0.2464 H       1  UNL1        0.0639
     31 H           2.7786    9.7941    0.5515 H       1  UNL1        0.0639
     32 H          -0.2192    5.5466    1.9378 H       1  UNL1        0.0639
     33 H          -0.1020    2.9210    1.5860 H       1  UNL1        0.0639
     34 H           3.1647    4.5915   -0.4572 H       1  UNL1        0.1659
     35 H           4.4581    5.9296    0.0394 H       1  UNL1        0.1659
     36 C           0.4000   -0.8467    1.0589 C.1     1  UNL1       -0.1138
     37 H          -0.0682   -1.6469    1.4175 H       1  UNL1        0.1232
     38 C           7.4415    8.6039   -0.9550 C.1     1  UNL1       -0.0655
     39 C           8.1236    9.5673   -1.2087 C.1     1  UNL1       -0.1138
     40 H           8.7831   10.3642   -1.4354 H       1  UNL1        0.1232
     41 C           8.1390    1.7511   -1.6513 C.1     1  UNL1       -0.0654
     42 C           0.9924    7.9738    1.3996 C.1     1  UNL1       -0.0655
     43 C           8.8647    1.0462   -2.1524 C.1     1  UNL1       -0.1138
     44 H           9.5037    0.4256   -2.5935 H       1  UNL1        0.1232
     45 C           0.0511    8.9182    2.0487 C.1     1  UNL1       -0.1138
     46 H          -0.5799    9.5512    2.4837 H       1  UNL1        0.1232
@<TRIPOS>BOND
     1     1     2    1
     2     2     3    2
     3     3     4    1
     4     4     5    2
     5     5     1    1
     6     1     6    2
     7     4     7    1
     8     8     9    1
     9     9    10    2
    10    10    11    1
    11    11    12    2
    12    12     8    1
    13    11    13    1
    14     7     8    2
    15    14    15   ar
    16    15    16   ar
    17    16    17   ar
    18    17    18   ar
    19    18    14   ar
    20    17    19    2
    21    20    21   ar
    22    21    22   ar
    23    22    23   ar
    24    23    24   ar
    25    24    20   ar
    26    19    20    1
    27    13    14    2
    28     6    23    1
    29     2    25    1
    30     3    26    1
    31     6    27    1
    32     9    28    1
    33    10    29    1
    34    15    30    1
    35    16    31    1
    36    21    32    1
    37    22    33    1
    38    24    34    1
    39    18    35    1
    40    27    36    3
    41    36    37    1
    42    13    38    1
    43    38    39    3
    44    39    40    1
    45     7    41    1
    46    19    42    1
    47    41    43    3
    48    43    44    1
    49    42    45    3
    50    45    46    1