Hello,
I'm a relatively new Open Babel user. I looked through the archives, but I
couldn't find help for this problem. I apologize if the answer has already
been presented.
I'm using obspectrophore on a large number of mol files. For most of the
files, everything runs smoothly, but for a few I get an error message:
OBSpectrophore::GetSpectrophore() error: not enough atoms in molecule
Error calculating Spectrophore from molecule number 0 (counting starts at
0)!
Below I will paste the mol files for reference. Please let me know if you
have any suggestions. I have used both version 2.3.1 and the development
version 2.3.90.
Thank you for your time!
Wendy
________________________
5160
OpenBabel11061313593D
2 1 0 0 0 0 0 0 0 0999 V2000
0.5698 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5698 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0 0 0 0
M CHG 2 1 -1 2 1
M END
________________________
5666
OpenBabel11061313593D
2 1 0 0 0 0 0 0 0 0999 V2000
-1.2867 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1.2867 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
M END
________________________
5819
OpenBabel11061313593D
2 1 0 0 0 0 0 0 0 0999 V2000
-0.5585 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5585 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0 0 0 0
M END
________________________
5843
OpenBabel11061313593D
2 1 0 0 0 0 0 0 0 0999 V2000
-0.9900 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.9901 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
M END
________________________
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