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Merging, linking and placing compounds by stitching them together like a reanimated corpse

Project description

from fragmenstein.laboratory.validator import hits_check

Fragmenstein

Stitched molecules

Fragmenstein: Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse.

Fragmenstein can perform two different tasks:

  • Combine hits (merging and linking) based on their atomic overlap
  • Place a given followup molecule based on one or more parent hits

NB. Whereas docking uses pre-generates comformers and finds the best pose that best matches the parent (if set-up to do so), Fragmenstein creates a monstrous comformer from the parent(s) and then minimises it, optionally in the protein. Hence why I call it a 'placement' not docking tool.

overview

Index

For documentation in Read-the-documents see fragmenstein.readthedocs.io. For GitHub documentation see:

Badges and notebooks

Documentation Status  github forks matteoferla Fragmenstein?label=Fork&style=social  github stars matteoferla Fragmenstein?style=social  github watchers matteoferla Fragmenstein?label=Watch&style=social

 github last-commit matteoferla Fragmenstein  github license matteoferla Fragmenstein  github release-date matteoferla Fragmenstein  github commit-activity m matteoferla Fragmenstein  github issues matteoferla Fragmenstein  github issues-closed matteoferla Fragmenstein

 pypi v fragmenstein  pypi pyversions fragmenstein  pypi wheel fragmenstein  pypi format fragmenstein  pypi status fragmenstein  pypi dm fragmenstein

 codeclimate maintainability matteoferla Fragmenstein  codeclimate issues matteoferla Fragmenstein  codeclimate tech-debt matteoferla Fragmenstein

Example of multiple applications:

Name Colab Link PyRosetta Description
Light colab demo Generate molecules and see how they merge
and how a placed compound fairs
Pipeline w/o Pyrosetta colab demo Given a template and a some hits,
merge them
and place the most similar purchasable analogues from Enamine REAL
Pipeline w/ PyRosetta colab demo Given a template and a some hits,
merge them
and place the most similar purchasable analogues from Enamine REAL

Ox

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