CREST - A program for the automated exploration of low-energy molecular chemical space.
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Updated
Sep 27, 2024 - Fortran
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
includes solutions to some problems in chemoinformatics, e.g. detection of isomorphism and rings in chemical structures, genetic algorithm for conformational analysis
A python tool for Classification of ligand conformations based on Torsion angles
Calculate τ (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.
A python package to generate conformers for small molecules using molecular dynamics.
💮 Program for conformational analysis of heterocyclic compounds.
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.
This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎
Stochastic Conformation Analysis at semi empirical level with ab initio refinement
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