Data of article -- IGLOO: An Iterative Global Exploration and Local Optimization Algorithm to Find Diverse Low-Energy Conformations of Flexible Molecules

# Data of article -- IGLOO: An Iterative Global Exploration and Local Optimization Algorithm to Find Diverse Low-Energy Conformations of Flexible Molecules

The data in this repository were generated as part of a comparative study between 
three methods to explore the every landscape of molecular systems:
- Basin Hopping (BH)
- A hybrid BH-RRT algorithm (HYBRID)
- Iterative Global Exploration and Local Optimization (IGLOO)

These methods were applied to two different polypeptides: 
met-enkephalin and df-c-Myb.

Details can be found in the article:

Margerit, W.; Charpentier, A.; Maugis-Rabusseau, C.; Schön, J.C.; Tarrat, N.; Cortés, J. 
IGLOO: An Iterative Global Exploration and Local Optimization Algorithm to Find Diverse Low-Energy Conformations of Flexible Molecules. 
Algorithms, 2023

## Data Generation
The dataset results from a benchmarking study that compared the three algorithms
(BH, HYBRID and IGLOO) on met-enkephalin and df-c-Myb molecular models.

## Data Structure Description
The dataset comprises three directories, each corresponding to figures in the article:
- Figure_5_data
- Figure_4_data
- Figure_1,2,3_data

Each directory contains a tree structure of files summarized as follows:
- Figure_1,2,3_data/[molecules]/[method]/[method_execution]/...
- Figure_4_data/[method_execution]/...
- Figure_5_data/[dialanine_IGLOO_execution]/…

PDB files of the generated conformations are stored in the "PDB" directory. 
Computed information about each conformation, such as hydrogen bonds, dihedral angles,
conformational energy, and method execution time, are stored in separate .csv
files at the same levels of the "PDB" directory.