transformapy 0.0.2

A Toolkit for Identifying Transformation Product Structures of Emerging Contaminants Using HRMS Data

transformapy: A Toolkit for Identifying Transformation Product Structures of Emerging Contaminants Using HRMS Data

transformapy is a Python toolkit engineered to process molecular structures, pinpointing potential transformation products of specified compounds by leveraging observed monoisotopic masses.

Contributor: Rui Wang

First release date: Feb.28.2024

Update

Feb.29.2024: transformapy 0.0.2

• Second version

• fix some bugs

Dependencies

transformapy requires the following major dependencies:

• rdkit

• pyhrms

Features

transformapy provides the following functions:

• Identifying Transformation Product Structures of Emerging Contaminants Using HRMS Data

Paper Published Utilizing transformapy

• Preparing

Licensing

The package is open source and can be utilized under the MIT license. Please find the detail in the license file.

transformapy Documentation

Getting Started with transformapy

from transformapy.transformapy import *

Project Structure:

transformapy/
|- generate_possible_TP_structures
   |- modify_chemical_formula
   |- generate_fragments
   |- calculate_formula_differences
   |- calculate_changed_num
      |- parse_formula
   |- recursive_reaction
      |- reaction_type
         |- combine_fragments_and_generate_smiles
         |- replace_dummies_with_hydrogens
         |- replace_hydrogen_with_substituent
         |- split_molecule_at_bond
         |- Remove_2H
            |- is_atom_in_double_bond
            |- add_or_modify_bond
            |- has_hydrogen_count
         |- Add_2H

Acknowledgment

During the development of this package, Liu Huangrui from the South China Institute of Environmental Science offered essential support by conducting comprehensive tests on its functionality.

Note

Please note that the documentation is currently a work in progress, and there is more content that is being written. I apologize for any inconvenience this may cause, but rest assured that I am continually updating the documentation to provide you with the most comprehensive guide to using transformapy.