Coder Social home page Coder Social logo

support-page's People

Contributors

sshojiro avatar

Stargazers

 avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar

Watchers

 avatar  avatar  avatar

support-page's Issues

9.2-catalyst-exhaustive.ipynb について

開発環境:

  • RDKitバージョン:
    • OSバージョン:
    • Pythonバージョン:
    • 使っている開発環境(Anaconda):

説明:
9.2-catalyst-exhaustive.ipynbでIn[4]の7行目を実行すると
float() argument must be a string or a number, not 'NoneType'
とエラーが出てしまいます。

>>> Code example 
dictionary = []
elements = []
elem_names = [e for e in dir(Element) if not e.startswith('_')] 
for name in elem_names:
    elem = Element(name)
    if elem is not None:
        **dictionary.append(elem.atomic_orbitals)**
        elements.append(name)
    else:
        pass
df_orbits = pd.DataFrame([c if c is not None else {} for c in dictionary],index=elem_names).fillna(0.)
print(len(dictionary), df_orbits.shape)
df_orbits.head(5)

対応の程よろしくお願いいたします。

Add Dockerfile

Create Dockerfile

$ cat Dockerfile 
FROM nyuge/rdkit-build
MAINTAINER someone

RUN pip install --no-cache-dir --upgrade \
    chainer \
    scikit-learn \
    tqdm
RUN pip install --no-cache-dir --upgrade \
    chainer-chemistry \
    && mkdir -p $HOME/workspace
WORKDIR $HOME/workspace/
$ docker build -t someone/chainer-chemistry .
$ docker run -i -v /$(pwd):/workspace -t someone/chainer-chemistry

Reference

  1. PythonとRDKitをソースビルドするDockerfileを作った - Qiita
  2. nyuge/rdkit-build dockerhub

Q from W of PLS

説明:
PLS ではQはWから計算される。
inverse_transformを使う。

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.