Welcome to group_decomposition’s documentation!

Contents:

• Installation
• Tips
• Fragmentation Usage
  • Perform Break on One Molecule and Return List of Molecules
  • Determine Unique Functional Groups in a Molecule
  • Count Functional Groups in a molecule
  • Counting Functional groups in a set of molecules
  • Merge Frames from Multiple Runs of a Functional
  • Output Fragments to .gjf Files
  • Output Fragments to dict
• Creating Molecule Objects
  • Create Molecule with Labelled atoms
  • Create Molecule from CML File
  • Create Molecule from mol File
• File Parsing Tools
  • Extract Data from CML
  • Extract Data from CML
  • Extract Atom Types from CML
  • Extract SMILEs from cml
  • Get XYZ from CML
  • Change XYZ Coordinates from List to String
  • Convert 1D List To String
• Molecule Manipulation and Information Tools
  • Get Molecule with Canonical Numbering
  • Get Atomic Numbers in a Molecule
  • Find Molecules Atoms in Rings
  • Link Molecular Fragments
  • Trim Placeholder Atoms
• Querying Functional Groups
  • Query a Specific Pattern in Fragments
  • Query Many Functional Groups in Fragments
• API
  • group_decomposition.fragfunctions
  • group_decomposition.utils
  • group_decomposition.fg_query

Indices and tables

• Index

• Module Index

• Search Page