rdkit-orig
rdkit-orig copied to clipboard
InChI generation code not recognizing stereo
reported by Jan Holst Jensen
> For example: InChI strings generated for spiro.mol (spiro.mol - attached):
>
> IUPAC:
> InChI=1S/2C9H14Cl2/c2*1-7(10)3-9(4-7)5-8(2,11)6-9/h2*3-6H2,1-2H3/t2*7-,8-,9-/m10/s1
> RDKit: InChI=1S/2C9H14Cl2/c2*1-7(10)3-9(4-7)5-8(2,11)6-9/h2*3-6H2,1-2H3
This one still doesn't recognize the stereo. I'll file a bug for it:
In [2]: Chem.MolToInchi(Chem.MolFromMolFile('spiro.mol'))
[09:53:16] WARNING: Omitted undefined stereo
Out[2]: 'InChI=1S/2C9H14Cl2/c2*1-7(10)3-9(4-7)5-8(2,11)6-9/h2*3-6H2,1-2H3'
Here's the file:
spiro.mol
ACD/Labs0709041010
22 24 0 0 0 0 0 0 0 0 1 V2000
9.2912 -9.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8009 -6.9967 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.7063 -7.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8986 -9.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1531 -6.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5689 -7.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7408 -6.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8789 -9.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3257 -7.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1335 -6.5716 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
15.2311 -8.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6519 -14.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1616 -12.3280 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.0670 -13.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2593 -14.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5138 -11.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9296 -13.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1015 -11.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2396 -14.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6864 -13.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4941 -11.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5918 -14.0466 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
3 4 1 1 0 0 0
1 3 1 0 0 0 0
5 3 1 0 0 0 0
6 1 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 0 0 0 0
6 8 1 1 0 0 0
9 7 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 0 0 0 0
9 11 1 1 0 0 0
14 13 1 0 0 0 0
14 15 1 1 0 0 0
12 14 1 0 0 0 0
16 14 1 0 0 0 0
17 12 1 0 0 0 0
16 17 1 0 0 0 0
18 17 1 0 0 0 0
17 19 1 1 0 0 0
20 18 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 0 0 0 0
20 22 1 1 0 0 0
M END
> <NAME>
spiro
$$$$