Metadata-Version: 2.1
Name: transformapy
Version: 0.0.1
Summary: A Toolkit for Identifying Transformation Product Structures of Emerging Contaminants Using HRMS Data
Home-page: https://github.com/WangRui5/TransformaPy
Author: Wang Rui
Author-email: wtrt7009@gmail.com
License: UNKNOWN
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6

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
======

Jan.25.2024: transformapy 0.0.1

- first version

Dependencies
============

transformapy requires the following major dependencies:

- rdkit

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**

.. code-block:: python

    from transformapy.transformapy import *

**Project Structure:**

.. code-block:: none

    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 at the South China Institute of Environmental Science helped me to test the function.

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.


