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   FLIP

FLIP

FLIP a b c d e

FLIP must be followed by five integers, defining how a chiral centre is to be changed. The first integer is the atom number of the centre to be inverted, the second and third are two atoms which do not move, and the fourth and fifth are two atoms which do move.

FLIP works out which sidechains need to be moved, checks for rings that would make this impossible and then does the inversion.

Note:

FLIP a b c d e
and
FLIP a d e b c
will do almost exactly the same thing, but there may be very small differences.
Acca and Acca documentation: © 1996,1997 J M Goodman, Cambridge.
Acca documentation may not be copied without the written permission of the author.



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department of chemistry University of Cambridge