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adjust_partial_charge

analyzing_degrees_of_dna_methylation_with_machine_learning

data_structures

Repository dedicated to exploring data structures and algorithms.

docktgrid

Create customized voxel representations of protein-ligand complexes using GPU.

fortran_manipulation

Fortran utility to identify and validate mathematical sequences from binary files. Supports Natural, Triangular, Quadratic, Pentagonal, and Fibonacci sequences.

free_energy_landscape

The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from molecular dynamics simulations. It focuses on extracting critical insights from collective variable (CV) data, enabling researchers to understand the energetics and dynamics of molecular systems in depth.

loki

A comprehensive approach designed for the extraction, analysis, and prediction of kinase inhibitors, providing a suite of tools for data querying, post-processing, molecular descriptor calculation, and clustering analysis.

molecularmodeling

Comprehensive resource for molecular studies, featuring SQL scripts for ChEMBL database analysis and detailed molecular dynamics simulation protocols. Ideal for computational chemistry and drug discovery research.

sulfierry

torch_exploring

Diving into the PyTorch framework for tackling multi-class classification.

transcriptomic_analysis

voxel_exploring

Constructing embedding voxels applied to three-dimensional protein modeling.