Activity for Toshihiko Sawada
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Toshihiko Sawada posted a comment on ticket #263
Hi, Bob, Farhad, and to whom are interested in MBB of molecule Thank you for your interest in the Minimum-perimeter Bounding Box (MBB) of molecule. I would like to cooperate in implementation of MBB calculation function to Jmol with keeping the original Jmol license (the GNU Lesser General Public License). I agree with Farhad's suggestions. We need to search the reported mathematical algorithms with their approximations in advance of the implementation. There is offen a trade-off between computational...
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Hi, Bob, Michael, and all The minimum bounding box (MBB) of the molecule descripts its molecular dimensions. In many cases, molecular dimensions are related to molecular properties. Calculation of MBB with molecular design will motivate chemists to control molecular properties. Sawada
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Hi, Bob, Angel, Farhad and all thank you so much for your advice and opinions. i have confirmed the workings of Jmol commands "rotate selected best", and accepted this approach as the second best of. Thank you again for your time. Sawada
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Hi, Angel and Bob Thank you so much for response and discussion. To share the idea, i post samples of Jmol command (CASE 1 and 2), input file (sample_S.pdb), and BoundingBox.jpg (CASE 1-3). -- i am able to build a bounding box of molecular vdW sphere (see CASE 2), BUT this bounding box is not the "minimum" bounding box. -- Minimum bounding box is defined as the minimal volume oriented bounding 3D box. -- CASE3.jpg illustrates my freehand-made minimum bounding box. My goal is an automatic building...
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minimum bounding box
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