Anyone know what's going on with boron? The atomtyp.txt file looks right
to me. A double bond to oxygen seems to mess it up. I'm no chemist, but
everything I can find says this is just wrong.
$ echo "O=BO" | obabel -i smi -o smi
O=[BH]O
Note the extra H on the boron atom. Here's the same thing as an SDF with
the "add H" option. Note that it adds TWO hydrogens, one for the -OH, and
an extra (incorrect) one for [BH].
$ echo "O=BO" | obabel -i smi -o sdf -h
OpenBabel03261314442D
5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
M END
$$$$
Thanks,
Craig
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