25 11 10 - Filed in: computational chemistry
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)