group_decomposition
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Contents:
Installation
Tips
Fragmentation Usage
Creating Molecule Objects
File Parsing Tools
Molecule Manipulation and Information Tools
Querying Functional Groups
API
group_decomposition
Welcome to group_decomposition’s documentation!
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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
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