mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
1c2e3f1923
* Fixes #3553 * add another test * Apply suggestions from code review Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com> * add an additional test for that Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>
208 lines
4.1 KiB
Plaintext
208 lines
4.1 KiB
Plaintext
some padding that is just the ri
|
|
RDKit 2D
|
|
|
|
0 0 0 0 0 0 0 0 0 0999 V3000
|
|
M V30 BEGIN CTAB
|
|
M V30 COUNTS 12 12 0 0 0
|
|
M V30 BEGIN ATOM
|
|
M V30 1 C -1.08313 -0.7909 0 0
|
|
M V30 2 O -1.08393 -1.7909 0 0
|
|
M V30 3 O -1.94873 -0.2901 0 0
|
|
M V30 4 Cl -1.08153 1.2091 0 0
|
|
M V30 5 Cl 0.648067 -1.7921 0 0
|
|
M V30 6 N 0.651267 2.2079 0 0
|
|
M V30 7 C -0.216733 -0.2915 0 0
|
|
M V30 8 C -0.215933 0.7085 0 0
|
|
M V30 9 C 0.648867 -0.7921 0 0
|
|
M V30 10 C 0.650467 1.2079 0 0
|
|
M V30 11 C 1.51527 -0.2929 0 0
|
|
M V30 12 C 1.51607 0.7071 0 0
|
|
M V30 END ATOM
|
|
M V30 BEGIN BOND
|
|
M V30 1 1 1 2
|
|
M V30 2 2 1 3
|
|
M V30 3 1 1 7
|
|
M V30 4 1 4 8
|
|
M V30 5 1 5 9
|
|
M V30 6 1 6 10
|
|
M V30 7 2 7 8
|
|
M V30 8 1 7 9
|
|
M V30 9 1 8 10
|
|
M V30 10 2 9 11
|
|
M V30 11 2 10 12
|
|
M V30 12 1 11 12
|
|
M V30 END BOND
|
|
M V30 END CTAB
|
|
M END
|
|
> <cas.rn> (1)
|
|
paddingpad
|
|
|
|
> <cas.index.name> (1)
|
|
paddingpaddingpaddingpaddingpadding
|
|
|
|
> <molecular.formula> (1)
|
|
C7H5Cl2NO2
|
|
|
|
> <molecular.weight> (1)
|
|
206.03
|
|
|
|
> <boiling.point.predicted> (1)
|
|
123.4±56.7 𐍈C paddingpaddingp
|
|
|
|
$$$$
|
|
some padding that is just the ri
|
|
RDKit 2D
|
|
|
|
0 0 0 0 0 0 0 0 0 0999 V3000
|
|
M V30 BEGIN CTAB
|
|
M V30 COUNTS 12 12 0 0 0
|
|
M V30 BEGIN ATOM
|
|
M V30 1 C -1.08313 -0.7909 0 0
|
|
M V30 2 O -1.08393 -1.7909 0 0
|
|
M V30 3 O -1.94873 -0.2901 0 0
|
|
M V30 4 Cl -1.08153 1.2091 0 0
|
|
M V30 5 Cl 0.648067 -1.7921 0 0
|
|
M V30 6 N 0.651267 2.2079 0 0
|
|
M V30 7 C -0.216733 -0.2915 0 0
|
|
M V30 8 C -0.215933 0.7085 0 0
|
|
M V30 9 C 0.648867 -0.7921 0 0
|
|
M V30 10 C 0.650467 1.2079 0 0
|
|
M V30 11 C 1.51527 -0.2929 0 0
|
|
M V30 12 C 1.51607 0.7071 0 0
|
|
M V30 END ATOM
|
|
M V30 BEGIN BOND
|
|
M V30 1 1 1 2
|
|
M V30 2 2 1 3
|
|
M V30 3 1 1 7
|
|
M V30 4 1 4 8
|
|
M V30 5 1 5 9
|
|
M V30 6 1 6 10
|
|
M V30 7 2 7 8
|
|
M V30 8 1 7 9
|
|
M V30 9 1 8 10
|
|
M V30 10 2 9 11
|
|
M V30 11 2 10 12
|
|
M V30 12 1 11 12
|
|
M V30 END BOND
|
|
M V30 END CTAB
|
|
M END
|
|
> <cas.rn> (1)
|
|
paddingpad
|
|
|
|
> <cas.index.name> (1)
|
|
paddingpaddingpaddingpaddingpadding
|
|
|
|
> <molecular.formula> (1)
|
|
C7H5Cl2NO2
|
|
|
|
> <molecular.weight> (1)
|
|
206.03
|
|
|
|
> <boiling.point.predicted> (1)
|
|
123.4±56.7 €C paddingpaddingp
|
|
|
|
$$$$
|
|
some padding that is just the ri
|
|
RDKit 2D
|
|
|
|
0 0 0 0 0 0 0 0 0 0999 V3000
|
|
M V30 BEGIN CTAB
|
|
M V30 COUNTS 12 12 0 0 0
|
|
M V30 BEGIN ATOM
|
|
M V30 1 C -1.08313 -0.7909 0 0
|
|
M V30 2 O -1.08393 -1.7909 0 0
|
|
M V30 3 O -1.94873 -0.2901 0 0
|
|
M V30 4 Cl -1.08153 1.2091 0 0
|
|
M V30 5 Cl 0.648067 -1.7921 0 0
|
|
M V30 6 N 0.651267 2.2079 0 0
|
|
M V30 7 C -0.216733 -0.2915 0 0
|
|
M V30 8 C -0.215933 0.7085 0 0
|
|
M V30 9 C 0.648867 -0.7921 0 0
|
|
M V30 10 C 0.650467 1.2079 0 0
|
|
M V30 11 C 1.51527 -0.2929 0 0
|
|
M V30 12 C 1.51607 0.7071 0 0
|
|
M V30 END ATOM
|
|
M V30 BEGIN BOND
|
|
M V30 1 1 1 2
|
|
M V30 2 2 1 3
|
|
M V30 3 1 1 7
|
|
M V30 4 1 4 8
|
|
M V30 5 1 5 9
|
|
M V30 6 1 6 10
|
|
M V30 7 2 7 8
|
|
M V30 8 1 7 9
|
|
M V30 9 1 8 10
|
|
M V30 10 2 9 11
|
|
M V30 11 2 10 12
|
|
M V30 12 1 11 12
|
|
M V30 END BOND
|
|
M V30 END CTAB
|
|
M END
|
|
> <cas.rn> (1)
|
|
paddingpad
|
|
|
|
> <cas.index.name> (1)
|
|
paddingpaddingpaddingpaddingpadding
|
|
|
|
> <molecular.formula> (1)
|
|
C7H5Cl2NO2
|
|
|
|
> <molecular.weight> (1)
|
|
206.03
|
|
|
|
> <boiling.point.predicted> (1)
|
|
123.4±56.7 °C paddingpaddingp
|
|
|
|
$$$$
|
|
some padding that is just the ri
|
|
RDKit 2D
|
|
|
|
0 0 0 0 0 0 0 0 0 0999 V3000
|
|
M V30 BEGIN CTAB
|
|
M V30 COUNTS 12 12 0 0 0
|
|
M V30 BEGIN ATOM
|
|
M V30 1 C -1.08313 -0.7909 0 0
|
|
M V30 2 O -1.08393 -1.7909 0 0
|
|
M V30 3 O -1.94873 -0.2901 0 0
|
|
M V30 4 Cl -1.08153 1.2091 0 0
|
|
M V30 5 Cl 0.648067 -1.7921 0 0
|
|
M V30 6 N 0.651267 2.2079 0 0
|
|
M V30 7 C -0.216733 -0.2915 0 0
|
|
M V30 8 C -0.215933 0.7085 0 0
|
|
M V30 9 C 0.648867 -0.7921 0 0
|
|
M V30 10 C 0.650467 1.2079 0 0
|
|
M V30 11 C 1.51527 -0.2929 0 0
|
|
M V30 12 C 1.51607 0.7071 0 0
|
|
M V30 END ATOM
|
|
M V30 BEGIN BOND
|
|
M V30 1 1 1 2
|
|
M V30 2 2 1 3
|
|
M V30 3 1 1 7
|
|
M V30 4 1 4 8
|
|
M V30 5 1 5 9
|
|
M V30 6 1 6 10
|
|
M V30 7 2 7 8
|
|
M V30 8 1 7 9
|
|
M V30 9 1 8 10
|
|
M V30 10 2 9 11
|
|
M V30 11 2 10 12
|
|
M V30 12 1 11 12
|
|
M V30 END BOND
|
|
M V30 END CTAB
|
|
M END
|
|
> <cas.rn> (1)
|
|
paddingpad
|
|
|
|
> <cas.index.name> (1)
|
|
paddingpaddingpaddingpaddingpadding
|
|
|
|
> <molecular.formula> (1)
|
|
C7H5Cl2NO2
|
|
|
|
> <molecular.weight> (1)
|
|
206.03
|
|
|
|
> <boiling.point.predicted> (1)
|
|
123.4±5°°°°°C paddingpaddingp
|
|
|
|
$$$$ |