Dear openbabel developers, following issue has been raised as https://github.com/openbabel/openbabel/issues/341 thanks, Nakata Maho
From: NakataMaho <maho.nak...@gmail.com> Subject: Another bug: -oreport reports incorrect hydrogen number Date: Mon, 12 Sep 2016 13:41:15 +0900 (JST) > 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 OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
