Macs in Chemistry

Insanely Great Science

CompChem tools

Michel Petitjean has recently (Oct 26 2010) recompiled a number of very useful tools for chemists (Linux/Mac OSX available).
  • 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)
  • DIVCF: Selects by clustering major conformations of a molecule in a set of its conformers.
  • DOG: Docking Geometrically two molecules. (fixed pairwise correspondence)
  • MCG, MCG2: 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.
  • 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)
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