3D motif

Michel PETITJEAN ptitjean at ccr.jussieu.fr
Fri Jan 8 05:41:29 EST 1999


Subj.: 3D motif
I have written a spatial alignment programme which reads the cartesian
coordinates of two molecules and outputs the maximal common 3D-motif.
(algorithm described in: Comput.Chem.1998,22[6],pp.463-465).
The computing time is roughly proportional to the product n1*n2 of the
number of atoms of the two molecules.
Free copies are loadable by ftp on various computers, including
DEC-alpha (VMS and unix), IBM RS6000 serie (and SP2), CRAY Y and J90,
SGI O2 (and any mips1 to mips4 SGI).

Michel Petitjean,                     Email: petitjean at itodys.jussieu.fr
ITODYS (CNRS, ESA 7086)                      ptitjean at ccr.jussieu.fr




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