GitHub topics: conformational-analysis
crest-lab/crest
CREST - A program for the automated exploration of low-energy molecular chemical space.
Language: Fortran - Size: 2.03 MB - Last synced at: 9 days ago - Pushed at: 19 days ago - Stars: 231 - Forks: 49
GiatrasKon/Algorithms-in-Structural-Bioinformatics-Assignments
Assignments from the 'Algorithms in Structural Bioinformatics' graduate course, exploring RNA folding, molecular conformational analysis, and protein structure comparison using Python and bioinformatics tools.
Language: Jupyter Notebook - Size: 6.61 MB - Last synced at: 22 days ago - Pushed at: 5 months ago - Stars: 1 - Forks: 0
patonlab/wSterimol
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
Language: Python - Size: 989 KB - Last synced at: 22 days ago - Pushed at: almost 3 years ago - Stars: 29 - Forks: 10
Andresmacons/ChemConf-Analysis
Combined Python/Linux scritp for conformational analysis of a xyz file containing multiple structures, based on RMSD and additional geometrical constrains
Language: Jupyter Notebook - Size: 359 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0
patonlab/Sterimol 📦
Calculate Sterimol Parameters from Sructure Input/Output Files
Language: Python - Size: 2.54 MB - Last synced at: 9 days ago - Pushed at: over 4 years ago - Stars: 21 - Forks: 7
JensKrumsieck/PorphyStruct
Structural Analysis of Porphyrinoids & Corrinoids
Language: C# - Size: 22.1 MB - Last synced at: 15 days ago - Pushed at: 10 months ago - Stars: 9 - Forks: 2
kumaranu/DrugDiscMDConformers
A python package to generate conformers for small molecules using molecular dynamics.
Language: Python - Size: 3.01 MB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 0 - Forks: 0
hshadman/2d_conformational_landscape_map
Use PyConforMap to generate a simple scatter plot to map conformational landscapes of intrinsically disordered proteins, and quantify conformational diversity.
Language: Jupyter Notebook - Size: 23.4 MB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 0 - Forks: 0
suoapvs/CremerPopleMethod
:white_flower: Program for conformational analysis of heterocyclic compounds.
Language: Java - Size: 178 KB - Last synced at: about 1 year ago - Pushed at: about 6 years ago - Stars: 0 - Forks: 0
JensKrumsieck/porphystruct-scripts
This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎
Language: Jupyter Notebook - Size: 38.6 MB - Last synced at: 16 days ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
ale94mleon/aleimi
Stochastic Conformation Analysis at semi empirical level with ab initio refinement​
Language: Python - Size: 704 KB - Last synced at: 20 days ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
NRGlab/ENCoM Fork of vince1589/encom
Elastic Network Contact Model (coarse-grained Normal Mode Analysis software)
Language: C - Size: 1.74 MB - Last synced at: about 2 years ago - Pushed at: over 7 years ago - Stars: 9 - Forks: 6
mikoszczyc/Thesis
Development of Python library for standardized generation and evaluation/characterization of protein structural ensembles.
Language: Python - Size: 6.52 MB - Last synced at: almost 2 years ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 0
JensKrumsieck/TauXplore
Calculate Ï„ (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.
Language: C# - Size: 221 KB - Last synced at: 16 days ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0