Michel Petitjean / softwares / freewares
Author's professional address:
DSV/iBiTec-S/SB2SM (CNRS URA 2096), CEA Saclay, bât. 528
91191 Gif-sur-Yvette Cedex, France.
michel.petitjean@cea.fr
Formerly: ITODYS (UMR 7086, CNRS, Université Paris 7).
- ARMS: Spatial Alignment with the RMS (Root Mean Square) method.
(fixed pairwise correspondence)
- ASV: Analytical calculation of van der Waals surfaces and volumes.
- CSR: The Combined SDM/RMS Algorithm for spatial alignment of two molecules.
(pairwise correspondence computed)
- DOG: Docking Geometrically two molecules.
(fixed pairwise correspondence)
- POP: Optimal Partition (classification).
The number of classes is computed. - QCM: Quantitative Chirality Measure of a conformer
(graph automorphisms enumeration included)
- RADI, RADI2: Computation of the Radius and Diameter of a spatial set.
(computes also various other geometrical parameters)
(fixed pairwise correspondence)
(pairwise correspondence computed)
(fixed pairwise correspondence)
The number of classes is computed.
(graph automorphisms enumeration included)
(computes also various other geometrical parameters)
Theories:
- The Mathematical Theory of Chirality
- Symmetry and Symmetry Measures: General Definitions
- An Asymmetry Coefficient for Multivariate Distributions
- Classification: Computing an Optimal Partition
- Data Mining in Chemical Databases
- van der Waals Surfaces and Volumes
- Procrustes Methods, Shape Recognition, Similarity and Docking
- ARMS: Spatial Alignment with the RMS (Root Mean Square) method.
THEORY
View and/or download documentation (with references)
Hotline: michel.petitjean@cea.fr (former email address stored in binaries is disabled since July 2008)
To generate the executable binary ARMS, download the uuencoded file on your local directory and then call uudecode.
- download uuencoded binary for Compaq/DEC alpha unix
- download uuencoded binary for Compaq/DEC alpha VMS
- download uuencoded binary for linux 32 bits
- download uuencoded binary for linux 64 bits
- download uuencoded binary for SGI mips1
- download uuencoded binary for SGI mips2
- download uuencoded binary for SGI mips3 64
- download uuencoded binary for SGI mips3 n32
- download uuencoded binary for SGI mips4 64
- download uuencoded binary for SGI mips4 n32
- download uuencoded binary for RS6000 and related
- download uuencoded binary for Mac OS X
- download uuencoded binary for Sun SPARC
- download uuencoded binary for Sun x64
- ASV: Analytical calculation of van der Waals surfaces and volumes.
THEORY
View and/or download documentation (with references)
Hotline: michel.petitjean@cea.fr (former email address stored in binaries is disabled since July 2008)
download f77 source for surfaces (only Monte-Carlo) (input data module not included)
download f77 source for volumes (only Monte-Carlo) (input data module not included)
download f77 portable random generator (parametrized)
To generate the executable binary ASV, download the uuencoded file on your local directory and then call uudecode.
- download uuencoded binary for Compaq/DEC alpha unix
- download uuencoded binary for Compaq/DEC alpha VMS
- download uuencoded binary for linux 32 bits
- download uuencoded binary for linux 64 bits
- download uuencoded binary for SGI mips1
- download uuencoded binary for SGI mips2
- download uuencoded binary for SGI mips3 64
- download uuencoded binary for SGI mips3 n32
- download uuencoded binary for SGI mips4 64
- download uuencoded binary for SGI mips4 n32
- download uuencoded binary for RS6000 and related
- download uuencoded binary for Mac OS X
- download uuencoded binary for Sun SPARC
- download uuencoded binary for Sun x64
- CSR: The Combined SDM/RMS Algorithm for spatial alignment of two molecules.
THEORY
View and/or download documentation (with references)
Hotline: michel.petitjean@cea.fr (former email address stored in binaries is disabled since July 2008)
To generate the executable binary CSR, download the uuencoded file on your local directory and then call uudecode.
- download uuencoded binary for Compaq/DEC alpha unix
- download uuencoded binary for Compaq/DEC alpha VMS
- download uuencoded binary for linux 32 bits
- download uuencoded binary for linux 64 bits
- download uuencoded binary for SGI mips1
- download uuencoded binary for SGI mips2
- download uuencoded binary for SGI mips3 64
- download uuencoded binary for SGI mips3 n32
- download uuencoded binary for SGI mips4 64
- download uuencoded binary for SGI mips4 n32
- download uuencoded binary for RS6000 and related
- download uuencoded binary for Mac OS X
- download uuencoded binary for Sun SPARC
- download uuencoded binary for Sun x64
- DOG: Docking Geometrically two molecules.
THEORY
View and/or download documentation (with references)
Hotline: michel.petitjean@cea.fr (former email address stored in binaries is disabled since July 2008)
To generate the executable binary DOG, download the uuencoded file on your local directory and then call uudecode.
- download uuencoded binary for Compaq/DEC alpha unix
- download uuencoded binary for Compaq/DEC alpha VMS
- download uuencoded binary for linux 32 bits
- download uuencoded binary for linux 64 bits
- download uuencoded binary for SGI mips1
- download uuencoded binary for SGI mips2
- download uuencoded binary for SGI mips3 64
- download uuencoded binary for SGI mips3 n32
- download uuencoded binary for SGI mips4 64
- download uuencoded binary for SGI mips4 n32
- download uuencoded binary for RS6000 and related
- download uuencoded binary for Mac OS X
- download uuencoded binary for Sun SPARC
- download uuencoded binary for Sun x64
- POP: Optimal Partition (classification)
THEORY
View and/or download documentation (with references)
Hotline: michel.petitjean@cea.fr (former email address stored in binaries is disabled since July 2008)
download f77 source (3 subroutines; input data module not included)
To generate the executable binary POP, download the uuencoded file on your local directory and then call uudecode.
- download uuencoded binary for Compaq/DEC alpha unix
- download uuencoded binary for Compaq/DEC alpha VMS
- download uuencoded binary for linux 32 bits
- download uuencoded binary for linux 64 bits
- download uuencoded binary for SGI mips1
- download uuencoded binary for SGI mips2
- download uuencoded binary for SGI mips3 64
- download uuencoded binary for SGI mips3 n32
- download uuencoded binary for SGI mips4 64
- download uuencoded binary for SGI mips4 n32
- download uuencoded binary for RS6000 and related
- download uuencoded binary for Mac OS X
- download uuencoded binary for Sun SPARC
- download uuencoded binary for Sun x64
- QCM: Quantitative Chirality Measure of a conformer.
(graph automorphisms enumeration included)
THEORY
View and/or download documentation (with references)
Hotline: michel.petitjean@cea.fr (former email address stored in binaries is disabled since July 2008)
To generate the executable binary QCM, download the uuencoded file on your local directory and then call uudecode.
- download uuencoded binary for Compaq/DEC alpha unix
- download uuencoded binary for Compaq/DEC alpha VMS
- download uuencoded binary for linux 32 bits
- download uuencoded binary for linux 64 bits
- download uuencoded binary for SGI mips1
- download uuencoded binary for SGI mips2
- download uuencoded binary for SGI mips3 64
- download uuencoded binary for SGI mips3 n32
- download uuencoded binary for SGI mips4 64
- download uuencoded binary for SGI mips4 n32
- download uuencoded binary for RS6000 and related
- download uuencoded binary for Mac OS X
- download uuencoded binary for Sun SPARC
- download uuencoded binary for Sun x64
- RADI, RADI2: Computation of the Radius and Diameter of a spatial set.
RADI2 is an enhanced version of RADI: see the documentation.
View and/or download documentation (with references)
Hotline: michel.petitjean@cea.fr (former email address stored in binaries is disabled since July 2008)
To generate the executable binary RADI, download the uuencoded file on your local directory and then call uudecode.
- download uuencoded binary for Compaq/DEC alpha unix
- download uuencoded binary for Compaq/DEC alpha VMS
- download uuencoded binary for linux 32 bits
- download uuencoded binary for linux 64 bits
- download uuencoded binary for SGI mips1
- download uuencoded binary for SGI mips2
- download uuencoded binary for SGI mips3 64
- download uuencoded binary for SGI mips3 n32
- download uuencoded binary for SGI mips4 64
- download uuencoded binary for SGI mips4 n32
- download uuencoded binary for RS6000 and related
- download uuencoded binary for Mac OS X
- download uuencoded binary for Sun SPARC
- download uuencoded binary for Sun x64
To generate the executable binary RADI2, download the uuencoded file on your local directory and then call uudecode.
- download uuencoded binary for Compaq/DEC alpha unix
- download uuencoded binary for linux 32 bits
- download uuencoded binary for linux 64 bits
- download uuencoded binary for SGI mips1
- download uuencoded binary for SGI mips2
- download uuencoded binary for SGI mips3 64
- download uuencoded binary for SGI mips3 n32
- download uuencoded binary for SGI mips4 64
- download uuencoded binary for SGI mips4 n32
- download uuencoded binary for RS6000 and related
- download uuencoded binary for Mac OS X
- download uuencoded binary for Sun SPARC
- download uuencoded binary for Sun x6
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