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Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
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README.md
execute_fragmentation.py
fragmenter.py
reference_DB.csv
structures_DB.csv

README.md

fragmentation_algorithm_paper

immutable version for the following paper:

  • Title: Flexible Heuristic Algorithm for Automatic Molecule Fragmentation: Application to the UNIFAC Group Contribution Model
  • DOI: 10.1186/s13321-019-0382-39

Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)

  • Includes one example with UNIFAC
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