Dear openbabel developers,
I found another bug:
$ obabel -:"[BH-]" -h --gen3d -omol | obabel -imol -oreport | grep FO
1 molecule converted
1 molecule converted
FORMULA: BH2- <----NG
$ obabel -:"[B].[F-]" -h --gen3d -oreport | grep FO
1 molecule converted
FORMULA: BFH3- <--- NG
$ obabel -:"[C].[F-]" --addh --gen3d -omol
OpenBabel09121613383D
6 4 0 0 0 0 0 0 0 0999 V2000
0.8573 0.1372 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5033 -0.9237 2.8746 F 0 5 0 0 0 0 0 0 0 0 0 0
1.9457 0.2305 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4504 0.6368 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5824 -0.9195 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 0.6013 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
M CHG 1 2 -1
M END
1 molecule converted
<---- NG
thanks,
Nakata Maho
------------------------------------------------------------------------------
_______________________________________________
OpenBabel-Devel mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
