CREST - A program for the automated exploration of low-energy molecular chemical space.
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Jun 16, 2026 - Fortran
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conformational-analysis
Here are 19 public repositories matching this topic...
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
pymol-plugin pymol organic-chemistry conformational-analysis qsar sterimol sterics steric-parameters sterimol-parameters
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Jun 21, 2022 - Python
Calculate Sterimol Parameters from Sructure Input/Output Files
gaussian organic-chemistry conformational-analysis qsar cpk cone-angles sterimol sterics sterimol-parameters sandwich-complexes
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Jun 2, 2025 - Python
Similarity pruning engine for conformational ensembles
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Apr 28, 2026 - Python
Structural Analysis of Porphyrinoids & Corrinoids
csharp chemistry simulation nsd oxyplot conformation conformational-analysis tu-braunschweig macrocycles-conformational-search xray-crystallography helix-toolkit coordination-chemistry porphyrinoids macrocycle corrinoids tetrapyrroles corrole porphystruct chemsharp
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Jun 19, 2026 - C#
Elastic Network Contact Model (coarse-grained Normal Mode Analysis software)
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Jul 29, 2017 - C
A python tool for Classification of ligand conformations based on Torsion angles
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Feb 19, 2023 - Python
Repository for performing a potential energy surface (PES) scan of n-butane using various quantum chemistry packages (CP2K, GAMESS, NWChem, Orca, Psi4, PySCF). Includes input setups, automation scripts, and analysis of dihedral energy profile of n-butane molecule.
reproducible-research density-functional-theory nwchem computational-chemistry scientific-computing quantum-chemistry orca ab-initio cp2k hartree-fock conformational-analysis electronic-structure gamess psi4 pyscf potential-energy-surface n-butane
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Jul 9, 2025 - Python
Assignments from the 'Algorithms in Structural Bioinformatics' graduate course, exploring RNA folding, molecular conformational analysis, and protein structure comparison using Python and bioinformatics tools.
python bioinformatics structural-biology jupyter-notebook computational-biology biopython pymol conformational-analysis structural-bioinformatics rna-folding rmsd root-mean-square-deviation protein-structure-analysis sars-cov-2 chimerax alphafold2 serotonin structure-visualization crude-energy-minimization secondary-structure-elements
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Dec 3, 2024 - Jupyter Notebook
includes solutions to some problems in chemoinformatics, e.g. detection of isomorphism and rings in chemical structures, genetic algorithm for conformational analysis
cheminformatics isomorphism chemoinformatics genetic-algorithms conformational-analysis sdf-format chemical-structures
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Dec 19, 2021 - Python
Development of Python library for standardized generation and evaluation/characterization of protein structural ensembles.
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Jul 11, 2022 - Python
Combined Python/Linux scritp for conformational analysis of a xyz file containing multiple structures, based on RMSD and additional geometrical constrains
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May 17, 2025 - Jupyter Notebook
💮 Program for conformational analysis of heterocyclic compounds.
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Mar 13, 2019 - Java
Use PyConforMap to generate a simple scatter plot to map conformational landscapes of intrinsically disordered proteins, and quantify conformational diversity.
data-science protein-structure jupyter-notebook data-visualization python3 data-structures polymer-chain protein data-visualisation molecular-dynamics-simulation scipy scatter-plot matplotlib monte-carlo-simulation conformational-analysis object-oriented-programming scatterplot-visualization intrinsically-disordered polymer-physics pearson-correlation-coefficient
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Oct 14, 2025 - Jupyter Notebook
Ensemble pocket detection using BioEMU conformational ensembles and a graph attention network.
protein-structure conformational-analysis structural-bioinformatics graph-neural-networks torch-geometric protein-pocket-detection bioemu
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May 30, 2026 - Jupyter Notebook
Stochastic Conformation Analysis at semi empirical level with ab initio refinement
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Mar 30, 2026 - Python
A python package to generate conformers for small molecules using molecular dynamics.
cheminformatics drug-discovery conformational-analysis molecular-modeling structure-activity-relationships
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Sep 1, 2024 - Python
This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎
python chemistry crystallography nsd conformation conformational-analysis macrocycles-conformational-search coordination-chemistry macrocycles porphystruct
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Mar 14, 2024 - Jupyter Notebook
Calculate τ (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.
csharp chemistry conformation tau conformational-analysis xray-crystallography helix-toolkit coordination-chemistry chemsharp
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Jan 31, 2022 - C#
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