A python tool for Classification of ligand conformations based on Torsion angles
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Updated
Feb 19, 2023 - Python
A python tool for Classification of ligand conformations based on Torsion angles
Calculate τ (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.
💮 Program for conformational analysis of heterocyclic compounds.
A python package to generate conformers for small molecules using molecular dynamics.
Use PyConforMap to generate a simple scatter plot to map conformational landscapes of intrinsically disordered proteins, and quantify conformational diversity.
This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎
Development of Python library for standardized generation and evaluation/characterization of protein structural ensembles.
Stochastic Conformation Analysis at semi empirical level with ab initio refinement
includes solutions to some problems in chemoinformatics, e.g. detection of isomorphism and rings in chemical structures, genetic algorithm for conformational analysis
Structural Analysis of Porphyrinoids & Corrinoids
Elastic Network Contact Model (coarse-grained Normal Mode Analysis software)
Calculate Sterimol Parameters from Sructure Input/Output Files
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
CREST - A program for the automated exploration of low-energy molecular chemical space.
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