Ernst-Georg Schmid

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  • Comment: v2000 atom lines incomplete

    An yes, the bond lines are missing one field too. Lines 631-635 should be: snprintf(buff, BUFF_SIZE, "%3d%3d%3d%3d%3d%3d%3d", bond->GetBeginAtomIdx(), bond->GetEndAtomIdx(), bond->GetBO(), stereo,0,0,0);.

    2009-11-16 06:15:58 UTC in Open Babel

  • v2000 atom lines incomplete

    The v2000 atom lines are incomplete according to the CT Files spec as of 2007. They are missing 7 trailing fields which causes trouble with some programs, e.g. Dingo from Indigo. Lines 606-611 in mdlformat.cpp should be: snprintf(buff, BUFF_SIZE, "%10.4f%10.4f%10.4f %-3s%2d%3d%3d%3d%3d%3d%3d%3d%3d%3d%3d%3d", atom->GetX(), atom->GetY(),

    2009-11-13 09:48:12 UTC in Open Babel

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