Subject: CCL:freewares for modeling

From: [email-masked]
Date: Fri, 22 Nov 2002 09:55:20 +0100

To: [email-masked]
subj: CCL:freewares for modeling

Dear CCL,

I have build some freewares:

ARMS: Spatial Alignment with the RMS (Root Mean Square) method.
(protein backbones oriented; computes the common 3D motif after alignment))

ASV: Analytical calculation of van der Waals surfaces and volumes
(Monte-Carlo included)

CSR: The Combined SDM/RMS Algorithm for spatial alignment of two molecules
(works on any couple of 3D molecule; correspondence is computed)

DOG: Docking Geometrically two molecules.

POP: Optimal partitionning
(works either on signed similarities or on categorical variables)
(this is clustering rather than modeling)

QCM: Qantitative Chirality Measure of a conformer
(graph automorphisms included)
documentation and download from:
http://petitjeanmichel.free.fr/itoweb.petitjean.html

RADI: Computation of the Radius and Diameter of a spatial set
(convex hull, minimal sphere, geometric shape coefficient (D-R)/R, ...)

To get documentation and/or binaries, just email me.
(platforms: sgi, linux, compaq, and some others)

Michel Petitjean,                     Email: [email-masked]
ITODYS (CNRS, UMR 7086)                      [email-masked]
1 rue Guy de la Brosse                Phone: +33 (0)1 44 27 48 57
75005 Paris, France.                  FAX  : +33 (0)1 44 27 68 14