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catacycle_web

A web-based interface to generate visualizations of the rates of various steps in a catalytic cycle, which can be customized by the user. Population of a web form using known data will generate a graphic for annotation by the user to represent their chemistry.

https://github.com/brettrhenderson/catacycle_web

Science Score: 44.0%

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    CITATION.cff file
    Found CITATION.cff file
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    codemeta.json file
    Found codemeta.json file
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    .zenodo.json file
    Found .zenodo.json file
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    Scientific vocabulary similarity
    Low similarity (7.1%) to scientific vocabulary
Last synced: 7 months ago · JSON representation ·

Repository

A web-based interface to generate visualizations of the rates of various steps in a catalytic cycle, which can be customized by the user. Population of a web form using known data will generate a graphic for annotation by the user to represent their chemistry.

Basic Info
  • Host: GitHub
  • Owner: brettrhenderson
  • License: mit
  • Language: Python
  • Default Branch: master
  • Homepage:
  • Size: 9.48 MB
Statistics
  • Stars: 1
  • Watchers: 0
  • Forks: 0
  • Open Issues: 6
  • Releases: 2
Created about 7 years ago · Last pushed 10 months ago
Metadata Files
Readme License Citation

README.md

Catacycle

A web-based interface to generate visualizations of the rates of various steps in a catalytic cycle, which can be customized by the user. Population of a web form using known data will generate a graphic for annotation by the user to represent their chemistry. The running Catacycle app can be found at www.Catacycle.com.

Run it Locally

  1. Create a python virtual environment with a python 3.7 interpreter. It may well work on earlier python versions but this is untested.
  2. In the main Catacycle directory, and within the virtual environment, run pip install -r requirements.txt
  3. python flask_app2.py
  4. Visit http://localhost:5000 in your web browser.

The Code

The main python components lie within the app subdirectory.

  • drawing_helpers.py contains the implementation of drawing individual arrows using matplotlib functions.
  • oboros.py strings together the drawing functions to create a cycle using the input from the web form.
  • form.py and routes.py contain the backend of the website using the flask framework.

Owner

  • Login: brettrhenderson
  • Kind: user

Citation (CITATION.ris) 




TY  - JOUR
T1  - An Information-Rich Graphical Representation of Catalytic Cycles
AU  - McFarlane, James
AU  - Henderson, Brett
AU  - Donnecke, Sofia
AU  - McIndoe, J. Scott
Y1  - 2019/10/24
PY  - 2019
DA  - 2019/10/24
N1  - doi: 10.1021/acs.organomet.9b00563
DO  - 10.1021/acs.organomet.9b00563
T2  - Organometallics
JF  - Organometallics
JO  - Organometallics
PB  - American Chemical Society
SN  - 0276-7333
M3  - doi: 10.1021/acs.organomet.9b00563
UR  - https://doi.org/10.1021/acs.organomet.9b00563
ER  -

GitHub Events

Total
  • Delete event: 1
  • Push event: 6
  • Create event: 1
Last Year
  • Delete event: 1
  • Push event: 6
  • Create event: 1

Dependencies

requirements.txt pypi
  • flask *
  • flask-bootstrap4 *
  • flask-wtf *
  • matplotlib *
  • numpy *