Module:CineMol/parsers/testcases
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 | This is the test cases page for the module Module:CineMol/parsers. Results of the test cases. |
-- This is a port of CineMol to lua
-- CineMol https://github.com/moltools/CineMol was written by David Meijer, Marnix H. Medema & Justin J. J. van der Hooft and is MIT licensed
-- Please consider any edits made to this page as dual licensed MIT & CC-BY-SA 4.0
-- Unit tests for [[Module:CineMol/parsers]]. Click talk page to run tests.
require('strict')
local p = require('Module:UnitTests')
local parse_sdf = require( 'Module:CineMol/parsers' ).parse_sdf
function p:test_parse_sdf_with_one_mol_below_100_atoms_with_end_line()
local src = [[5904
-OEChem-02072418513D
41 43 0 1 0 0 0 0 0999 V2000
-0.8019 1.2308 0.5170 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2842 -2.5451 -1.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3517 1.0760 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1157 -0.6970 0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1598 -2.0405 1.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 -0.7369 0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 -1.3807 -0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 -0.4177 1.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5670 1.6679 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 0.3360 -0.3862 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6142 -1.6325 0.4990 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9181 -1.8261 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 2.2224 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 2.7313 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6296 0.1576 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 -1.6107 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9020 -1.2655 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -0.1949 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 1.1373 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0457 -0.5556 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 2.1290 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9405 0.4362 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 1.7786 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 -0.4852 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9961 0.1926 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 -2.4585 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2655 1.4761 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6724 3.0921 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2446 2.5572 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 3.6467 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 2.3779 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6008 3.0119 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4359 -1.0113 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3150 0.9762 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 -2.1891 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 -0.9646 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 1.4206 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2818 -1.5979 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 3.1743 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8642 0.1634 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3451 2.5508 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 34 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5904
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
22
15
3
14
16
18
6
26
25
2
21
24
20
5
13
12
23
19
7
10
11
27
4
8
17
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.45
10 0.36
11 0.28
12 0.58
15 0.66
16 0.57
17 0.2
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.65
33 0.37
34 0.5
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.57
6 -0.59
7 -0.65
8 0.44
9 0.23
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
3 3 4 15 anion
3 9 13 14 hydrophobe
6 18 19 20 21 22 23 rings
7 1 6 8 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
0000171000000009
> <PUBCHEM_MMFF94_ENERGY>
62.154
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272092733849101850
10670039 82 18189075156682810060
10906281 52 18128540358984260537
11370993 70 18408885122928693780
12596602 18 16588309444709846936
12788726 201 17632016343038299377
13402501 40 18410009953283665268
13533116 47 17603861153313194546
13583140 156 17458351814104110073
14251764 38 18411423942707024208
14466204 15 18335130987219030008
14739800 52 18269537439035660906
14767858 380 18200296798067348375
14790565 3 18199760146083155345
15196674 1 18411422774148358888
15463212 79 18411691114910077694
15537594 2 9655574115284858796
15840311 113 17912385147392398185
17959699 21 18411138030638031122
20511986 3 18337656599291605116
20715895 44 18335980883040834636
21033648 29 16805600313641273007
21315764 268 18335414682419714308
21623110 236 18411428306040291321
21652331 79 18408605867964609532
23227448 37 18411701023272236815
235170 7 15769784528824669972
23559900 14 17985832536627452326
2838139 119 18336819810338793028
351380 180 18407478873342298788
351380 3 10231756682471877620
3545911 37 18342744009739712694
3680242 22 18335985268756098320
4340502 62 17095530578178278379
46194498 28 13758063113455368010
474 4 18040441014233765370
5104073 3 18189060806542666939
67856867 119 18189609458592618690
9981440 41 18334012830600470754
> <PUBCHEM_SHAPE_MULTIPOLES>
443.74
12.86
2.8
1.07
9.03
0.36
0.07
5.28
-0.21
-0.63
-0.23
-0.35
0.06
-0.24
> <PUBCHEM_SHAPE_SELFOVERLAP>
931.394
> <PUBCHEM_SHAPE_VOLUME>
252.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$
]]
local atoms, bonds = parse_sdf(src)
self:equals( "len(atoms)", #atoms, 41 )
self:equals( "len(bonds)", #bonds, 43 )
end
function p:test_parse_sdf_with_one_mol_below_100_atoms_without_end_line()
local src = [[5904
-OEChem-02072418513D
41 43 0 1 0 0 0 0 0999 V2000
-0.8019 1.2308 0.5170 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2842 -2.5451 -1.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3517 1.0760 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1157 -0.6970 0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1598 -2.0405 1.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 -0.7369 0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 -1.3807 -0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 -0.4177 1.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5670 1.6679 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 0.3360 -0.3862 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6142 -1.6325 0.4990 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9181 -1.8261 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 2.2224 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 2.7313 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6296 0.1576 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 -1.6107 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9020 -1.2655 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -0.1949 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 1.1373 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0457 -0.5556 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 2.1290 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9405 0.4362 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 1.7786 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 -0.4852 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9961 0.1926 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 -2.4585 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2655 1.4761 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6724 3.0921 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2446 2.5572 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 3.6467 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 2.3779 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6008 3.0119 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4359 -1.0113 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3150 0.9762 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 -2.1891 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 -0.9646 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 1.4206 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2818 -1.5979 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 3.1743 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8642 0.1634 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3451 2.5508 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 34 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
M END
]]
local atoms, bonds = parse_sdf(src)
self:equals( "len(atoms)", #atoms, 41 )
self:equals( "len(bonds)", #bonds, 43 )
end
function p:test_parse_sdf_with_one_mol_below_100_atoms_excluding_hs()
local src = [[5904
-OEChem-02072418513D
41 43 0 1 0 0 0 0 0999 V2000
-0.8019 1.2308 0.5170 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2842 -2.5451 -1.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3517 1.0760 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1157 -0.6970 0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1598 -2.0405 1.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 -0.7369 0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 -1.3807 -0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 -0.4177 1.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5670 1.6679 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 0.3360 -0.3862 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6142 -1.6325 0.4990 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9181 -1.8261 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 2.2224 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 2.7313 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6296 0.1576 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 -1.6107 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9020 -1.2655 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -0.1949 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 1.1373 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0457 -0.5556 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 2.1290 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9405 0.4362 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 1.7786 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 -0.4852 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9961 0.1926 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 -2.4585 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2655 1.4761 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6724 3.0921 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2446 2.5572 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 3.6467 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 2.3779 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6008 3.0119 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4359 -1.0113 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3150 0.9762 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 -2.1891 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 -0.9646 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 1.4206 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2818 -1.5979 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 3.1743 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8642 0.1634 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3451 2.5508 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 34 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5904
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
22
15
3
14
16
18
6
26
25
2
21
24
20
5
13
12
23
19
7
10
11
27
4
8
17
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.45
10 0.36
11 0.28
12 0.58
15 0.66
16 0.57
17 0.2
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.65
33 0.37
34 0.5
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.57
6 -0.59
7 -0.65
8 0.44
9 0.23
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
3 3 4 15 anion
3 9 13 14 hydrophobe
6 18 19 20 21 22 23 rings
7 1 6 8 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
0000171000000009
> <PUBCHEM_MMFF94_ENERGY>
62.154
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272092733849101850
10670039 82 18189075156682810060
10906281 52 18128540358984260537
11370993 70 18408885122928693780
12596602 18 16588309444709846936
12788726 201 17632016343038299377
13402501 40 18410009953283665268
13533116 47 17603861153313194546
13583140 156 17458351814104110073
14251764 38 18411423942707024208
14466204 15 18335130987219030008
14739800 52 18269537439035660906
14767858 380 18200296798067348375
14790565 3 18199760146083155345
15196674 1 18411422774148358888
15463212 79 18411691114910077694
15537594 2 9655574115284858796
15840311 113 17912385147392398185
17959699 21 18411138030638031122
20511986 3 18337656599291605116
20715895 44 18335980883040834636
21033648 29 16805600313641273007
21315764 268 18335414682419714308
21623110 236 18411428306040291321
21652331 79 18408605867964609532
23227448 37 18411701023272236815
235170 7 15769784528824669972
23559900 14 17985832536627452326
2838139 119 18336819810338793028
351380 180 18407478873342298788
351380 3 10231756682471877620
3545911 37 18342744009739712694
3680242 22 18335985268756098320
4340502 62 17095530578178278379
46194498 28 13758063113455368010
474 4 18040441014233765370
5104073 3 18189060806542666939
67856867 119 18189609458592618690
9981440 41 18334012830600470754
> <PUBCHEM_SHAPE_MULTIPOLES>
443.74
12.86
2.8
1.07
9.03
0.36
0.07
5.28
-0.21
-0.63
-0.23
-0.35
0.06
-0.24
> <PUBCHEM_SHAPE_SELFOVERLAP>
931.394
> <PUBCHEM_SHAPE_VOLUME>
252.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$
]]
local atoms, bonds = parse_sdf(src, false)
self:equals( "len(atoms)", #atoms, 23 )
self:equals( "len(bonds)", #bonds, 25 )
end
function p:test_parse_sdf_with_one_mol_above_100_atoms_without_end_line()
-- test_input_003.sdf
local src = [[demethyl-balhimycin
RDKit 2D
100109 0 0 0 0 0 0 0 0999 V2000
2.8013 -10.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7903 -9.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 -9.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3082 -7.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2972 -6.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7684 -6.8539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8150 -5.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -5.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8040 -4.0131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3219 -2.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 -2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5829 -4.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3618 2.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5514 3.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8504 4.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 4.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1475 5.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 7.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2018 8.5831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 10.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5031 11.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5141 12.3498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8022 11.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2893 12.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3762 10.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0772 10.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7382 11.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4017 13.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5683 14.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2317 15.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 16.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0418 18.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7713 17.5687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9016 16.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 18.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2382 15.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7414 15.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0715 14.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9283 10.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6783 9.5674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8740 8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3708 7.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4858 6.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5727 5.4413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2736 4.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0852 3.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7865 4.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9765 3.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7265 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1469 2.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9223 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4191 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0825 -0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5793 -0.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2492 -1.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5341 -0.6527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6209 -1.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6099 -2.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8490 6.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3361 6.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5262 7.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8233 5.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3105 5.6420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9102 4.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4230 4.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1002 8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9044 10.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0944 11.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4803 10.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6703 11.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6760 9.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4860 8.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6818 6.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9913 11.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6054 11.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1183 11.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5443 13.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9044 12.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3304 13.9772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3916 12.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1631 5.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2857 5.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 7.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6133 8.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0015 9.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0591 10.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3291 12.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 10.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8387 11.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5111 9.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9600 9.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1229 7.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1835 6.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 6
5 7 1 0
7 8 2 0
7 9 1 0
10 9 1 6
10 11 1 0
11 12 1 6
11 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
15 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
29 32 1 0
32 33 1 1
34 33 1 6
34 35 1 0
35 36 1 0
36 37 1 6
36 38 1 0
36 39 1 0
39 40 2 0
39 41 1 0
41 42 1 1
41 43 1 0
32 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 6
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 2 0
56 61 1 0
61 62 1 0
62 63 2 0
48 64 1 1
64 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
67 69 1 0
69 70 2 0
66 71 1 0
71 72 2 0
72 73 1 0
73 74 2 0
74 75 1 0
74 76 1 0
76 77 2 0
77 78 1 0
72 79 1 0
79 80 1 0
80 81 1 0
81 82 2 0
79 83 1 1
83 84 1 0
83 85 2 0
23 86 1 0
86 87 1 0
88 87 1 1
88 89 1 0
89 90 1 0
90 91 1 1
91 92 1 0
90 93 1 0
93 94 1 6
93 95 1 0
95 96 1 1
95 97 1 0
97 98 1 6
17 99 1 0
99100 2 0
62 10 1 0
70 64 1 0
77 71 1 0
97 88 1 0
100 13 1 0
86 19 2 0
52 21 1 0
31 25 1 0
43 34 1 0
44 81 1 1
M END
> <npaid>
NPA012650
> <compound_name>
Demethyl-balhimycin
> <compound_molecular_formula>
C65H71Cl2N9O24
> <compound_molecular_weight>
1433.2280
> <compound_accurate_mass>
1431.3989
> <compound_m_plus_h>
1432.4062
> <compound_m_plus_na>
1454.3881
> <compound_inchi>
InChI=1S/C65H71Cl2N9O24/c1-22(2)11-33(68)57(87)75-48-50(82)25-6-9-37(31(66)13-25)96-39-15-27-16-40(55(39)100-64-53(85)52(84)51(83)41(21-77)98-64)97-38-10-7-26(14-32(38)67)54(99-43-20-65(4,70)56(86)23(3)95-43)49-62(92)74-47(63(93)94)30-17-28(78)18-36(80)44(30)29-12-24(5-8-35(29)79)45(59(89)76-49)73-60(90)46(27)72-58(88)34(19-42(69)81)71-61(48)91/h5-10,12-18,22-23,33-34,41,43,45-54,64,77-80,82-85H,11,19-21,68,70H2,1-4H3,(H2,69,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)/t23-,33+,34?,41+,43-,45+,46+,47+,48+,49-,50+,51+,52-,53+,54+,64-,65-/m0/s1
> <compound_inchikey>
KEOVUUXSWGRLCU-UPNLJBPRSA-N
> <compound_smiles>
C[C@H]1C(=O)[C@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@H](C4=CC(=CC(=C4C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)[C@H]([C@H](C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)N)O)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N
> <compound_cluster_id>
1812
> <compound_node_id>
1198
> <origin_type>
Bacterium
> <genus>
Amycolatopsis
> <origin_species>
sp. Y-86, 21022
> <original_reference_author_list>
Vértesy, L; Fehlhaber, H W; Kogler, H; Limbert, M
> <original_reference_year>
1996
> <original_reference_issue>
1
> <original_reference_volume>
49
> <original_reference_pages>
115-118
> <original_reference_doi>
10.7164/antibiotics.49.115
> <original_reference_pmid>
8609078
> <original_reference_title>
New 4-oxovancosamine-containing glycopeptide antibiotics from Amycolatopsis sp. Y-86,21022
> <original_reference_type>
article
> <original_journal_title>
Journal of Antibiotics
> <reassignment_dois>
> <synthesis_dois>
> <mibig_ids>
> <gnps_ids>
]]
local atoms, bonds = parse_sdf(src)
self:equals( "len(atoms)", #atoms, 100 )
self:equals( "len(bonds)", #bonds, 109 )
end
function p:test_parse_sdf_with_multiple_mols()
-- test_input_004.sdf
local src = [[5904
-OEChem-02072418513D
41 43 0 1 0 0 0 0 0999 V2000
-0.8019 1.2308 0.5170 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2842 -2.5451 -1.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3517 1.0760 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1157 -0.6970 0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1598 -2.0405 1.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 -0.7369 0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 -1.3807 -0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 -0.4177 1.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5670 1.6679 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 0.3360 -0.3862 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6142 -1.6325 0.4990 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9181 -1.8261 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 2.2224 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 2.7313 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6296 0.1576 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 -1.6107 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9020 -1.2655 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -0.1949 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 1.1373 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0457 -0.5556 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 2.1290 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9405 0.4362 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 1.7786 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 -0.4852 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9961 0.1926 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 -2.4585 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2655 1.4761 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6724 3.0921 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2446 2.5572 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 3.6467 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 2.3779 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6008 3.0119 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4359 -1.0113 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3150 0.9762 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 -2.1891 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 -0.9646 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 1.4206 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2818 -1.5979 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 3.1743 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8642 0.1634 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3451 2.5508 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 34 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5904
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
22
15
3
14
16
18
6
26
25
2
21
24
20
5
13
12
23
19
7
10
11
27
4
8
17
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.45
10 0.36
11 0.28
12 0.58
15 0.66
16 0.57
17 0.2
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.65
33 0.37
34 0.5
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.57
6 -0.59
7 -0.65
8 0.44
9 0.23
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
3 3 4 15 anion
3 9 13 14 hydrophobe
6 18 19 20 21 22 23 rings
7 1 6 8 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
0000171000000009
> <PUBCHEM_MMFF94_ENERGY>
62.154
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272092733849101850
10670039 82 18189075156682810060
10906281 52 18128540358984260537
11370993 70 18408885122928693780
12596602 18 16588309444709846936
12788726 201 17632016343038299377
13402501 40 18410009953283665268
13533116 47 17603861153313194546
13583140 156 17458351814104110073
14251764 38 18411423942707024208
14466204 15 18335130987219030008
14739800 52 18269537439035660906
14767858 380 18200296798067348375
14790565 3 18199760146083155345
15196674 1 18411422774148358888
15463212 79 18411691114910077694
15537594 2 9655574115284858796
15840311 113 17912385147392398185
17959699 21 18411138030638031122
20511986 3 18337656599291605116
20715895 44 18335980883040834636
21033648 29 16805600313641273007
21315764 268 18335414682419714308
21623110 236 18411428306040291321
21652331 79 18408605867964609532
23227448 37 18411701023272236815
235170 7 15769784528824669972
23559900 14 17985832536627452326
2838139 119 18336819810338793028
351380 180 18407478873342298788
351380 3 10231756682471877620
3545911 37 18342744009739712694
3680242 22 18335985268756098320
4340502 62 17095530578178278379
46194498 28 13758063113455368010
474 4 18040441014233765370
5104073 3 18189060806542666939
67856867 119 18189609458592618690
9981440 41 18334012830600470754
> <PUBCHEM_SHAPE_MULTIPOLES>
443.74
12.86
2.8
1.07
9.03
0.36
0.07
5.28
-0.21
-0.63
-0.23
-0.35
0.06
-0.24
> <PUBCHEM_SHAPE_SELFOVERLAP>
931.394
> <PUBCHEM_SHAPE_VOLUME>
252.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$
demethyl-balhimycin
RDKit 2D
100109 0 0 0 0 0 0 0 0999 V2000
2.8013 -10.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7903 -9.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 -9.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3082 -7.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2972 -6.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7684 -6.8539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8150 -5.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -5.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8040 -4.0131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3219 -2.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 -2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5829 -4.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3618 2.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5514 3.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8504 4.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 4.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1475 5.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 7.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2018 8.5831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 10.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5031 11.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5141 12.3498 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8022 11.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2893 12.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3762 10.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0772 10.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7382 11.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4017 13.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5683 14.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2317 15.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 16.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0418 18.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7713 17.5687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9016 16.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 18.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2382 15.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7414 15.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0715 14.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9283 10.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6783 9.5674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8740 8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3708 7.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4858 6.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5727 5.4413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2736 4.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0852 3.4298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7865 4.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9765 3.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7265 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1469 2.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9223 0.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4191 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0825 -0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5793 -0.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2492 -1.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5341 -0.6527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6209 -1.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6099 -2.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8490 6.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3361 6.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5262 7.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8233 5.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3105 5.6420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9102 4.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4230 4.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1002 8.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9044 10.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0944 11.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4803 10.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6703 11.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6760 9.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4860 8.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6818 6.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9913 11.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6054 11.9754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1183 11.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5443 13.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9044 12.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3304 13.9772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3916 12.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1631 5.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2857 5.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 7.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6133 8.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0015 9.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0591 10.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3291 12.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 10.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8387 11.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5111 9.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9600 9.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1229 7.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1835 6.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 6
5 7 1 0
7 8 2 0
7 9 1 0
10 9 1 6
10 11 1 0
11 12 1 6
11 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
15 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
29 32 1 0
32 33 1 1
34 33 1 6
34 35 1 0
35 36 1 0
36 37 1 6
36 38 1 0
36 39 1 0
39 40 2 0
39 41 1 0
41 42 1 1
41 43 1 0
32 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 6
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 2 0
56 61 1 0
61 62 1 0
62 63 2 0
48 64 1 1
64 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
67 69 1 0
69 70 2 0
66 71 1 0
71 72 2 0
72 73 1 0
73 74 2 0
74 75 1 0
74 76 1 0
76 77 2 0
77 78 1 0
72 79 1 0
79 80 1 0
80 81 1 0
81 82 2 0
79 83 1 1
83 84 1 0
83 85 2 0
23 86 1 0
86 87 1 0
88 87 1 1
88 89 1 0
89 90 1 0
90 91 1 1
91 92 1 0
90 93 1 0
93 94 1 6
93 95 1 0
95 96 1 1
95 97 1 0
97 98 1 6
17 99 1 0
99100 2 0
62 10 1 0
70 64 1 0
77 71 1 0
97 88 1 0
100 13 1 0
86 19 2 0
52 21 1 0
31 25 1 0
43 34 1 0
44 81 1 1
M END
> <npaid>
NPA012650
> <compound_name>
Demethyl-balhimycin
> <compound_molecular_formula>
C65H71Cl2N9O24
> <compound_molecular_weight>
1433.2280
> <compound_accurate_mass>
1431.3989
> <compound_m_plus_h>
1432.4062
> <compound_m_plus_na>
1454.3881
> <compound_inchi>
InChI=1S/C65H71Cl2N9O24/c1-22(2)11-33(68)57(87)75-48-50(82)25-6-9-37(31(66)13-25)96-39-15-27-16-40(55(39)100-64-53(85)52(84)51(83)41(21-77)98-64)97-38-10-7-26(14-32(38)67)54(99-43-20-65(4,70)56(86)23(3)95-43)49-62(92)74-47(63(93)94)30-17-28(78)18-36(80)44(30)29-12-24(5-8-35(29)79)45(59(89)76-49)73-60(90)46(27)72-58(88)34(19-42(69)81)71-61(48)91/h5-10,12-18,22-23,33-34,41,43,45-54,64,77-80,82-85H,11,19-21,68,70H2,1-4H3,(H2,69,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)/t23-,33+,34?,41+,43-,45+,46+,47+,48+,49-,50+,51+,52-,53+,54+,64-,65-/m0/s1
> <compound_inchikey>
KEOVUUXSWGRLCU-UPNLJBPRSA-N
> <compound_smiles>
C[C@H]1C(=O)[C@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@H](C4=CC(=CC(=C4C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)[C@H]([C@H](C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)N)O)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N
> <compound_cluster_id>
1812
> <compound_node_id>
1198
> <origin_type>
Bacterium
> <genus>
Amycolatopsis
> <origin_species>
sp. Y-86, 21022
> <original_reference_author_list>
Vértesy, L; Fehlhaber, H W; Kogler, H; Limbert, M
> <original_reference_year>
1996
> <original_reference_issue>
1
> <original_reference_volume>
49
> <original_reference_pages>
115-118
> <original_reference_doi>
10.7164/antibiotics.49.115
> <original_reference_pmid>
8609078
> <original_reference_title>
New 4-oxovancosamine-containing glycopeptide antibiotics from Amycolatopsis sp. Y-86,21022
> <original_reference_type>
article
> <original_journal_title>
Journal of Antibiotics
> <reassignment_dois>
> <synthesis_dois>
> <mibig_ids>
> <gnps_ids>
]]
local atoms, bonds = parse_sdf(src)
self:equals( "len(atoms)", #atoms, 41 )
self:equals( "len(bonds)", #bonds, 43 )
end
return p