3D align, surf/vol v.d.Waals, quantitative chir., convex hull...

Michel PETITJEAN ptitjean at ccr.jussieu.fr
Wed Jun 14 05:12:08 EST 2000


Hereafter are some freewares available on several platforms, including
DEC-alphastations (VMS and unix), RS6000 (and SP2), CRAY YMP and J90,
Linux, SGI (various architectures).
Mailto: petitjean at itodys.jussieu.fr


CSR reads the cartesian coordinates of two molecules, then optimally rotates and
translates the molecule 2 onto the molecule 1 to find the maximal common 3D motif.


ASV reads the cartesian coordinates of the molecule and the van der
Waals radii of the atoms, then performs both Monte-Carlo and analytical
calculation of the van der Waals surface and volume.


QCM reads the cartesian coordinates of a conformer.
It computes both the chiral index CHI and the direct symmetry index DSI.
The connex components of molecules are treated separately.
The isomorphisms of the graph (onto itself) associated to each connex
component are enumerated.


RADI reads the cartesian coordinates of the molecule. It extracts
the convex hull of the atomic positions, then computes the diameter
and the radius of the hull. Three shape coefficients are computed,
all related to the convex hull of the set.


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






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