Metadata-Version: 2.4
Name: rcsb.utils.insilico3d
Version: 0.44
Summary: RCSB Python In Silico Model Access Utilities
Project-URL: Homepage, https://github.com/rcsb/py-rcsb_utils_insilico3d
Author-email: Dennis Piehl <dennis.piehl@rcsb.org>
Maintainer-email: Dennis Piehl <dennis.piehl@rcsb.org>
License-Expression: Apache-2.0
License-File: LICENSE
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Developers
Classifier: Natural Language :: English
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.13
Requires-Python: >=3.9
Requires-Dist: aiofiles>=24.1.0
Requires-Dist: aiohttp>=3.12.7
Requires-Dist: asyncio>=3.4.3
Requires-Dist: rcsb-utils-io>=1.52
Requires-Dist: rcsb-utils-multiproc>=0.21
Provides-Extra: cloud
Requires-Dist: google-cloud-storage>=2.5.0; extra == 'cloud'
Requires-Dist: gsutil>=5.14; extra == 'cloud'
Provides-Extra: tests
Requires-Dist: black>=21.5b1; extra == 'tests'
Requires-Dist: check-manifest; extra == 'tests'
Requires-Dist: coverage; extra == 'tests'
Requires-Dist: flake8; extra == 'tests'
Requires-Dist: pylint; extra == 'tests'
Requires-Dist: rcsb-utils-config>=0.40; extra == 'tests'
Requires-Dist: tox; extra == 'tests'
Description-Content-Type: text/markdown

# RCSB Python In Silico Model Access Utilities

[![Build Status](https://dev.azure.com/rcsb/RCSB%20PDB%20Python%20Projects/_apis/build/status/rcsb.py-rcsb_utils_insilico3d?branchName=master)](https://dev.azure.com/rcsb/RCSB%20PDB%20Python%20Projects/_build/latest?definitionId=35&branchName=master)

## Introduction

This module contains utility methods for accessing in silico 3D models and metadata from external data resources, including AlphaFold, ModBase, SWISS-MODEL, and Model Archive.

### Installation

Download the library source software from the project repository:

```bash

git clone --recurse-submodules https://github.com/rcsb/py-rcsb_utils_insilico3d.git

```

**Important:** Setup will require an up-to-date version of [cmake](https://cmake.org/install/) to be installed on the machine and the executable to be in the system's PATH.

Optionally, run test suite (Python versions 3.9) using
[tox](http://tox.readthedocs.io/en/latest/example/platform.html):

```bash
tox
```

Installation is via the program [pip](https://pypi.python.org/pypi/pip).

```bash
pip install rcsb.utils.insilico3d

or for the local repository:

pip install .
```

## References
1. [AlphaFold](https://alphafold.ebi.ac.uk/)
    * Jumper, J et al. Highly accurate protein structure prediction with AlphaFold. Nature (2021)
    * Varadi, M et al. AlphaFold Protein Structure Database: massively expanding the structural coverage of protein-sequence space with high-accuracy models. Nucleic Acids Research (2021).
1. [ModelArchive](https://modelarchive.org/)
    * ModelArchive: A Deposition Database for Computational Macromolecular Structural Models. Gerardo Tauriello, Andrew M. Waterhouse, Juergen Haas, Dario Behringer, Stefan Bienert, Thomas Garello, Torsten Schwede. Journal of Molecular Biology (2025). https://doi.org/10.1016/j.jmb.2025.168996
