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cocktail-shaker-1.1.8
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-
| ویژگی | مقدار |
|---|---|
| سیستم عامل | - |
| نام فایل | cocktail-shaker-1.1.8 |
| نام | cocktail-shaker |
| نسخه کتابخانه | 1.1.8 |
| نگهدارنده | [] |
| ایمیل نگهدارنده | [] |
| نویسنده | Suliman Sharif |
| ایمیل نویسنده | sharifsuliman1@gmail.com |
| آدرس صفحه اصلی | https://www.github.com/Sulstice/Cocktail-Shaker |
| آدرس اینترنتی | https://pypi.org/project/cocktail-shaker/ |
| مجوز | MIT |
Cocktail Shaker: Drug Expansion and Enumeration for Peptides!
=============================================================
[](https://travis-ci.org/Sulstice/Cocktail-Shaker)
[](https://opensource.org/licenses/MPL-2.0)
[](https://coveralls.io/github/Sulstice/Cocktail-Shaker?branch=master)
[](https://gitter.im/Cocktail-Shaker/community?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge)
[](https://zenodo.org/badge/latestdoi/170644606)
[](https://cocktail-shaker.readthedocs.io/en/latest/?badge=latest)
[](https://joss.theoj.org/papers/c2e1d3c408a5729d832b34ac680d6305)
[](https://www.python.org/dev/peps/pep-0008/)
<p align="center">
<img width="200" height="300" src="images/logoshaker.png">
</p>
cocktail-shaker is a **high-performance drug enumeration and expansion
library**. cocktail-shaker leverages the computational power of
**RDKit** to create and enumerate large volumes of drug compounds.
Announcements
=============
- **Release!** Version 1.0.0-beta, August 26, 2019
- **RDkit UGM 2019**: talk at September 25th at the University of
Hamburg, Germany.
Using Cocktail Shaker
=====================
[](https://asciinema.org/a/7h2s2BQKBWeVuASnutnNjagDW)
cocktail-shaker is a young library under heavy development at this time.
It targets two categories of users:
1. **Users familiar with RDKit**, or those willing to learn RDKit, who want to
create fast sets of data for high throughput screening or machine
learning.
2. **Open-Science Scientists without any knowledge of RDKit** who are
seeking a a high-level wrapper to create chemical files for their
software.
If you're in the first category, then you can already start using RDKit.
cocktail-shaker offers a Pythonic, easy-to-use library and you can start
channeling molecules in the expansion library. Instead of validating the
sanity of the data, cocktail-shaker takes care of that for you. With
each molecule being generated it will head into a 1D and/or 2D
validation check (3D not supported yet).
If you're in the second category, we're starting to build experimental
high-level python code to take care a lot of the underpinnings of RDKit.
Installation
==================
Cocktail-shaker runs on Python 3.5+ and within a conda environment due to the RDKit dependency. A conda installation is coming soon (as soon as I figure it out).
For the time being, here is the following:
- [Anaconda](https://docs.anaconda.com/anaconda/install/)
- [RDKit](https://www.rdkit.org/docs/Install.html) Version: 2019.09.1
Cocktail shaker is distributed through PyPi and can be installed via:
`your_env/bin/python -m pip install cocktail-shaker`
Development Installation
========================
As cocktail-shaker is under heavy development at this time, we highly
recommend developers to use the development version on Github (master
branch). You need to clone the repository and install cocktail-shaker with
`python setup.py install`.
As a one-liner, assuming git is installed:
git clone https://github.com/Sulstice/Cocktail-Shaker.git
This will automatically install the latest version of cocktail-shaker.
Structure of cocktail-shaker
============================
Currently, the main subpackages are:
- **cocktail_shaker**: Contains a lot of the high level functionality; request
handling, file parsing/writing, enumeration, and expansion.
- **docs**: An access point for the readthedocs implementation.
- **cocktail_shaker/datasources**: This is where the system stores its data on
predfined functional groups and/or shapes (coming soon).
- **tests**: Tests that are for the file handling, requests, and
testing molecule pattern recognition.
The API of all public interfaces are subject to change in the future,
although **datasources** are *relatively* stable at this point.
Genesis
=======
cocktail-shaker began when one developer/scientist wanted an open source
drug library.
- Lead Developer [Suliman sharif](http://sulstice.github.io/)
- Artwork [Elena Chow](http://www.chowelena.com/)
- Technical Documentation [Rose Gierth](https://www.linkedin.com/in/rose-gierth-69a4a083/)
- QA Tester [Marvin Corro](https://www.linkedin.com/in/marvincorro/)
Now cocktail-shaker looks to build on the expertise of these
developers/scientists and the broader open-science community to build an
effective drug library.
* * * * *
External links
==============
- [Documentation](http://cocktail-shaker.readthedocs.org)
نحوه نصب
نصب پکیج whl cocktail-shaker-1.1.8:
pip install cocktail-shaker-1.1.8.whl
نصب پکیج tar.gz cocktail-shaker-1.1.8:
pip install cocktail-shaker-1.1.8.tar.gz