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
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
includes solutions to some problems in chemoinformatics, e.g. detection of isomorphism and rings in chemical structures, genetic algorithm for conformational analysis
Calculate Sterimol Parameters from Sructure Input/Output Files
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
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