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appraise-1.2.4


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توضیحات

Scripts and functions needed for for APPARISE.
ویژگی مقدار
سیستم عامل -
نام فایل appraise-1.2.4
نام appraise
نسخه کتابخانه 1.2.4
نگهدارنده []
ایمیل نگهدارنده []
نویسنده Xiaozhe Ding
ایمیل نویسنده xding@caltech.edu
آدرس صفحه اصلی -
آدرس اینترنتی https://pypi.org/project/appraise/
مجوز -
# APPRAISE: Rank binders by structure modeling ***A***utomated ***P***air-wise ***P***eptide-***R***eceptor binding model ***A***nalys***I***s for ***S***creening ***E***ngineered proteins (***APPRAISE***) is a method that predicts the receptor binding propensity of engineered proteins based on high-precision protein structure prediction tools, such as AlphaFold2-multimer. The APPRAISE Python package includes tools for preparing input files and analyzing the modeled structures. ![APPRAISE concept](./APPRAISE_concept.png) Author: Xiaozhe Ding (Email: dingxiaozhe@gmail.com, xding@caltech.edu; Twitter: [@DingXiaozhe](https://twitter.com/dingxiaozhe?lang=en)) ## Getting started without installation We recommend using APPRAISE remotely by running Colab-APPRAISE notebook on Google Colaboratory, which allows you to access APPRAISE with a **web-based interface**. This notebook guides users through the APPRAISE process step-by-step, with results stored on Google Drive. No need for a local installation when using this notebook. The basic service of Google Colaboratory is free, although you can choose paid plans to get more stable access to better hardwares. **How to run Colab-APPRAISE** 1. [Open Colab-APPRAISE notebook in Google Colaboratory](https://colab.research.google.com/github/xz-ding/APPRAISE/blob/main/Colab_APPRAISE.ipynb); 2. Go to "File --> save a copy in Drive" to save a copy of your own; 3. Follow the Quick guide on the top of the notebook, and you can start APPRAISing! ## Local installation ### Environment Local APPRAISE 1.2 was tested with the following environment: - MacOS 10.14.6 - Python 3.6.10 - Alphafold-colabfold 2.1.14 (Available [here](https://github.com/sokrypton/ColabFold)) - PyMOL 2.3.3 (Schrodinger LLC.) - Python packages (will be automatically handled by pip): - scipy 1.4.1 - numpy 1.18.2 - pandas 1.1.5 - matplotlib 3.2.1 - seaborn 0.11.2 ### Installation options Installation of APPRAISE locally requires pip. In most cases, pip comes with your Python environment. If not, you can [follow the instructions here to install pip](https://pip.pypa.io/en/stable/installation/). #### Option 1 (recommended) Install the distribution from PyPI. In the terminal, run: ``` pip install appraise ``` #### Option 2 (back-up) Download the repository to your local computer and unzip. In the terminal, [change the working folder](https://ss64.com/osx/cd.html) to the directory containing the appraise package folder and setup.py, and run the following line: ``` pip install -e . ``` ### Demo You can find a few demo notebooks that work **locally** in the [demo folder on GitHub](https://github.com/GradinaruLab/APPRAISE/tree/main/demo). ## References [Manuscript](http://biorxiv.org/content/10.1101/2023.01.11.523680v1) Xiaozhe Ding\*, Xinhong Chen, Erin E. Sullivan, Timothy F Shay, Viviana Gradinaru\*. APPRAISE: Fast, accurate ranking of engineered proteins by receptor binding propensity using structural modeling. BioRxiv (2023). \* Corresponding authors. [Github repository](https://github.com/xz-ding/APPRAISE) The repository contains the latest version of APPRAISE package, Colab-APPRAISE notebook, and demo notebooks. ## Related resources [ColabFold](https://github.com/sokrypton/ColabFold) ColabFold provides a panel of user-friendly tools for structure modeling that are used by APPRAISE.


نیازمندی

مقدار نام
>=1.4.1 scipy
>=1.18.2 numpy
>=1.1.5 pandas
>=3.2.1 matplotlib
>=0.11.2 seaborn


نحوه نصب


نصب پکیج whl appraise-1.2.4:

    pip install appraise-1.2.4.whl


نصب پکیج tar.gz appraise-1.2.4:

    pip install appraise-1.2.4.tar.gz