Computational Chemistry Freeware
I recently came across this brilliant collection of software from Michel Petitjean
- 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)
- CCCPP: Computes Cavites, Channels, Pores and Pockets in proteins.
- 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)
- VIRAPOPS: A forward simulator dedicated to rapidly evolved viral populations.
Binaries are available for MacOSX and Linux.