Projects

Updated 9 months ago

📐 Symmetry-corrected RMSD in Python

cadd computational-biology computational-chemistry computer-aided-drug-design docking drug-discovery molecular-docking rmsd symmetry

Updated 9 months ago

Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.

clustering distance-matrix molecular-dynamics monte-carlo-trajectory openbabel python-script rmsd trajectory

Updated 9 months ago

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

alignment assignment atoms kabsch molecule pdb reordering rmsd structure xyz

Updated 9 months ago

Compute the root mean squared error (RMSE) incrementally.

delta deviation diff difference err error javascript math mathematics msd mse node node-js nodejs residuals rmsd rmse statistics stats stdlib

Updated 9 months ago

Compute a moving root mean squared error (RMSE) incrementally.

deviation diff difference err error javascript math mathematics msd mse node node-js nodejs residuals rmsd rmse squares statistics stats stdlib

Updated 9 months ago

A program that compares a protein structure prediction to a solved structure and evaluates the prediction's accuracy using RMSD.

alphafold2 protein protein-structure python rmsd

ecosyste.ms