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

💮 Program for conformational analysis of heterocyclic compounds.

Calculate Sterimol Parameters from Sructure Input/Output Files

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

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

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

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

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

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

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

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

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

Structural Analysis of Porphyrinoids & Corrinoids

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