Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
-
Updated
Jun 21, 2022 - Python
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
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
A python tool for Classification of ligand conformations based on Torsion angles
A python package to generate conformers for small molecules using molecular dynamics.
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
Add a description, image, and links to the conformational-analysis topic page so that developers can more easily learn about it.
To associate your repository with the conformational-analysis topic, visit your repo's landing page and select "manage topics."