Giter Site home page Giter Site logo

pubchempy's Introduction

PubChemPy

PubChemPy provides a way to interact with PubChem in Python. It allows chemical searches by name, substructure and similarity, chemical standardization, conversion between chemical file formats, depiction and retrieval of chemical properties.

from pubchempy import get_compounds, Compound

comp = Compound.from_cid(1423)
print comp.isomeric_smiles

comps = get_compounds('Aspirin', 'name')
print comps[0].xlogp

Installation

Install PubChemPy using:

pip install pubchempy

Alternatively, try one of the other installation options.

Documentation

Full documentation is available at http://pubchempy.readthedocs.org.

Contribute

  • Feature ideas and bug reports are welcome on the Issue Tracker.
  • Fork the source code on GitHub, make changes and file a pull request.

License

PubChemPy is licensed under the MIT license.

pubchempy's People

Contributors

ekaakurniawan avatar mcs07 avatar

Stargazers

avatar avatar

Watchers

avatar avatar avatar avatar

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. 📊📈🎉

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google ❤️ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.