ChemoBiolysis 0.0.11

ChemoBiolysis: A Comprehensive Python Package for Chemical and Biological Analysis

ChemoBiolysis Python Package Overview ChemoBiolysis is a versatile Python package designed for chemical and biological analysis. Whether you are conducting Quantitative Structure-Property Relationship (QSPR) analysis, exploring molecular structures, or performing virtual screening, this package provides a comprehensive set of tools to meet your needs.

Features QSPR Analysis Perform QSPR analysis on CSV files. Calculate molecular descriptors. Save results and obtain a model summary. Chemical Assay Exploration Display active and inactive chemicals based on Assay ID. Retrieve compound CIDs and sample SIDs by Assay ID. Molecular Structure Analysis Perform virtual screening on a file with specified SMILES strings. Display the maximum common substructure of a list of molecular structures. Identify and display chiral centers in molecular structures. Explore bond types, stereochemistry, and more. Structure Comparison and Visualization Highlight the differences between two molecular structures. Draw a list of SMILES representations. Display Gasteiger charges for a list of molecular structures. Substructure Analysis Mark atoms matching a given substructure represented by SMILES. Check if a substructure is present in a list of compounds. Delete a specified substructure from a list of compounds. Installation bash Copy code pip install chemobolysis Usage python Copy code import chemobolysis

# Example: QSPR Analysis chemobolysis.qspr_analysis(“path/to/csv_file.csv”, “dependent_variable_column”)

# Example: Virtual Screening chemobolysis.virtual_screening(“path/to/file.txt”, “SMILES1”, “SMILES2”, …)

# Example: Highlight Difference chemobolysis.highlight_difference(“mol1”, “mol2”) For detailed documentation and examples, refer to the ChemoBiolysis Documentation.

Contribution Contributions are welcome! If you encounter any issues or have suggestions for improvement, please open an issue or submit a pull request.

License This project is licensed under the MIT License.

Ahmed Alhilal

0.0.1 (14/12/2023)

• First Release