Add ability to generate protein conformational ensemble automatically

[Tonylac77]

DockM8 Feature Request

Description

Add ability to generate protein conformational ensemble automatically to then use in ensemble docking.

Problem Statement

Several conformations may not be available for all protein structures.

Proposed Solution

Use established libraries to generate protein conformational ensembles. Either by MD or by ML/AI

List of software can be found here : https://drugbud-suite.github.io/CADD_Vault/Protein%20Structure/Conformational%20Ensemble%20Generation/

Benefits

May enhance enrichment performance.

Potential Drawbacks

Computation time required for generation and running of DockM8 on the ensemble.

Affected Components

All

Environment

• DockM8 Version: [e.g., 1.0.0]
• Operating System: [e.g., Ubuntu 22.04, Windows Subsystem for Linux v2]
• Python Version: [e.g., 3.10]

Does the feature require additional external software?

• [x] Yes (provide link to software)
• [ ] No

---