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@marcelmbn marcelmbn released this 15 Aug 17:05
· 148 commits to main since this release
v0.2.0
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Learn about vigilant mode.

First working version based on xtb

Functionality

Contains the following functionalities:

  • Workflow:
    • Generate an initial random molecule:
      • semi-random atom types and occurrences (rule-based, such that valid molecules can emerge)
      • fully-random atom positions
    • Iterative workflow of xtb optimization and fragment detection using networkx (graph theory)
    • Check for HOMO-LUMO gap
    • -> Only valid molecules are returned
    • Parallelization of try-and-error part to speed-up mindless molecule search
  • Configuration can be provided via CLI or via a mindlessgen.toml file
  • Molecules are saved using the sum formula and a random hash from hashlib

Usage

Currently, there is an API access possible via from mindlessgen.generator import generator but the code was mainly tested via CLI access.
For help regarding the CLI access and possible configurations, check the following ressources:

  • README.md
  • mindlessgen -h
  • mindlessgen.toml

Full Changelog: marcelmbn/MindlessGen@v0.1.0...v0.2.0

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