Michel Petitjean / softwares / freewares

Author's professional address:
MTi, INSERM UMR-S 973, Université Paris 7
35 rue Hélène Brion, 75205 Paris Cedex 13, France.
michel.petitjean@univ-paris-diderot.fr, or petitjean.chiral@gmail.com

Formerly: CEA/DSV/iBiTec-S/SB2SM (CNRS URA 2096), Saclay, France
(and 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.
  (or any union of spheres)
• CSR: The Combined SDM/RMS Algorithm for spatial alignment of two molecules.
  (pairwise correspondence computed)
  
• CYL: Minimal radius enclosing cylinder. Minimal radius circumscribed cylinder.
• DIVCF: Selects by clustering major conformations of a molecule in a set of its conformers.
  
• DOG: Docking Geometrically two molecules.
  (fixed pairwise correspondence)
  
• GRD: Computation of the Radius and Diameter of a molecular graph.
  (computes also the topological shape index)
  
• MCG: Optimal Partition (classification): numerical variables and non-euclidean spaces.
  The number of classes is computed.
  
• POP: Optimal Partition (classification): categorical variables.
  The number of classes is computed.
  
• POSE: Computes the RMSD between two ligand poses.
  No rotation translation is performed.
  
• QCM: Quantitative Chirality Measure of a conformer
  (graph automorphisms enumeration included)
  
• RADI: Computation of the Radius and Diameter of a spatial set.
  (computes also various other geometrical parameters)
  

• The Mathematical Theory of Chirality
  
• Symmetry, Chirality, Symmetry Measures and Chirality 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