ligandsplitter
A Python package for creating, splitting, and validating ligand files
Installation
- Manual
git clone https://github.com/leesch27/ligandsplitter.git
- PyPi
pip install ligandsplitter
Usage
ligandsplitter contains five main modules that aid in the generation, search and retrieval, isolation, and validation of ligands in the form of MOL2 files.
Ligand Generation
When provided a SMILES string representation of a ligand, MOL2 files of that ligand can be created.
Ligand Search and Retrieval
Using rcsb-api, ligands can be searched using RCSB PDB's Advanced Search feature by user-defined critera.
Ligand Isolation/"Splitting" from Receptor File
Provided a PDB/CIF file of a macromolecule containing at least one ligand, ligands can be extracted and written to individual MOL2 files.
Ligand Validation
From a list of SMILES strings, unique ligands can be determined and are checked to ensure they do not violate any atomic or bonding rules.
Jupyter Notebooks
ligandsplitter was initially made to enhance a series of notebooks that explore molecular docking using Jupyter notebooks. To view this series, known as basil_dock, you can click here.
Copyright
Copyright (c) 2024, Lee Schoneman
Acknowledgements
Project based on the Computational Molecular Science Python Cookiecutter version 1.10.
1 maintainer
Metadata
1 maintainer
Release files for ligandsplitter 0.0.4
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
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| ligandsplitter-0.0.4.tar.gz | 39.4 kB | Without provenance | Details for ligandsplitter-0.0.4.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| ligandsplitter-0.0.4-py3-none-any.whl | Python 3 | none | any | Details for ligandsplitter-0.0.4-py3-none-any.whl |
Total release size: 77.9 kB
Release files / ligandsplitter-0.0.4.tar.gz
| Download URL | ligandsplitter-0.0.4.tar.gz |
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| Size | 39.4 kB |
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Release files / ligandsplitter-0.0.4-py3-none-any.whl
| Download URL | ligandsplitter-0.0.4-py3-none-any.whl |
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| Size | 38.6 kB |
| Tags | Python 3 |
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