CREST - A program for the automated exploration of low-energy molecular chemical space.

Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents

Calculate Sterimol Parameters from Sructure Input/Output Files

Elastic Network Contact Model (coarse-grained Normal Mode Analysis software)

Structural Analysis of Porphyrinoids & Corrinoids

A python tool for Classification of ligand conformations based on Torsion angles

includes solutions to some problems in chemoinformatics, e.g. detection of isomorphism and rings in chemical structures, genetic algorithm for conformational analysis

Use PyConforMap to generate a simple scatter plot to map conformational landscapes of intrinsically disordered proteins, and quantify conformational diversity.

Development of Python library for standardized generation and evaluation/characterization of protein structural ensembles.

A python package to generate conformers for small molecules using molecular dynamics.

💮 Program for conformational analysis of heterocyclic compounds.

This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎

Calculate τ (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.

Combined Python/Linux scritp for conformational analysis of a xyz file containing multiple structures, based on RMSD and additional geometrical constrains

Stochastic Conformation Analysis at semi empirical level with ab initio refinement​

Assignments from the 'Algorithms in Structural Bioinformatics' graduate course, exploring RNA folding, molecular conformational analysis, and protein structure comparison using Python and bioinformatics tools.