TY - JOUR
T1 - Simple and efficient approach to preparation of molecular drawings
AU - Shmueli, Uri
PY - 1984/12
Y1 - 1984/12
N2 - A convenient approach to the preparation of good quality molecular drawings is described. The method is based on transforming the atomic coordinates provided by a conventional crystallographic structure analysis or deduced from a model of a particular molecule, to a suitably weighted molecular inertia system and forming a projection of the molecule down the axis that corresponds to its highest moment of inertia. When implemented in a routine which prepares the input to the program ORTEP, the new method very nearly eliminates trial-and-error procedures from the preparation of a molecular diagram with suitable orientation of the molecule.
AB - A convenient approach to the preparation of good quality molecular drawings is described. The method is based on transforming the atomic coordinates provided by a conventional crystallographic structure analysis or deduced from a model of a particular molecule, to a suitably weighted molecular inertia system and forming a projection of the molecule down the axis that corresponds to its highest moment of inertia. When implemented in a routine which prepares the input to the program ORTEP, the new method very nearly eliminates trial-and-error procedures from the preparation of a molecular diagram with suitable orientation of the molecule.
KW - ORTEP
KW - PREORT
KW - molecular graphics
KW - weighted molecular reorientation
UR - http://www.scopus.com/inward/record.url?scp=0041838757&partnerID=8YFLogxK
U2 - 10.1016/0263-7855(84)80005-3
DO - 10.1016/0263-7855(84)80005-3
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AN - SCOPUS:0041838757
SN - 0263-7855
VL - 2
SP - 111
EP - 112
JO - Journal of Molecular Graphics
JF - Journal of Molecular Graphics
IS - 4
ER -