Macs in Chemistry

Insanely Great Science

Computational Chemistry Scripts

A collection of free Computational Chemistry scripts from Michel Petitjean, with links to the primary references.

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)
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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