chemlibmgr 0.0.1

Fundamental package for compound library management

chemlibmgr

Introduction

chemlibmgr is a Python library designed to simplify the management of chemical compound libraries databases.

Features

• Data Handling: Easily manage compound properties such as molecular weight, melting point, and more.
• Library Analysis: Easily analyze the property distribution of compounds in your library.
• Search Functionality: Perform quick searches based on compound properties or chemical structures.

Installation

To install chemlibmgr, use pip:

pip install chemlibmgr

Usage

Basic Usage

from chemlibmgr.manager import Manager

# Initialize the manager with your database configuration
mgr = Manager(database="compounds.db")

# Add new compounds from smiles file
mgr.add_compound('/path/to/smifile', calc_props=False)

# Retrieve compounds
compounds = mgr.search_compounds({'name': 'Aspirin'})
for compound in compounds:
    print(compound)

# Add a new property field
mgr.add_field('Classification', 'TEXT')

# Update a compound's property
mgr.update_compound_property(
    smiles='CC(=O)Oc1ccccc1C(=O)O', Classification='Drug')

# Delete a compound
mgr.delete_compound(name='Aspirin')

mgr.close()

Contributing

We welcome contributions to improve chemlibmgr. If you find a bug or have an idea for a new feature, please open an issue or submit a pull request.

License

This project is licensed under the Apache License - see the Apache 2.0 license file for details.