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README.md

Molecular data explorer

DOI

Python script to create a web app with Dash to visualize molecular data and molecular geometries

alt text

Requirements

  • Python 3.6 or newer

Use pip to install requirements:

pip install -r requirements.txt

Usage

To reproduce the results of Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor-Acceptor Copolymers got to examples/blaskovits2021_example/

To use with your own data, execute the app as:

python mol_view.py data.csv xyz_structures_directory

With data_test.csv and test_structures provided in examples/basic it should be:

python mol_view.py examples/basic/data_test.csv examples/basic/test_structures

Then open the following addres: http://127.0.0.1:8060/ in your browser (the address can be changed in the last line of the script).

'xyz_structures_directory' should be the directory containing the xyz structures in different files. The data.csv will be read by pandas as data = pd.read_csv('data.csv').

The data should be a file with coma separated values, with the first row containing the names of the columns. One column must be named 'xyz_file_name', for the app the load molecular structure corresponding to each row.

For example:

data.csv------------------------
col_name1, col_name2, col_name3, col_name4, xyz_file_name
0, 0, 0, 0, file1.xyz
0, 0, 0, 0, file2.xyz
0, 0, 0, 0, file3.xyz
...
end--------------------------------

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Python script to create a web app with Dash to visualize molecular data and molecular geometries

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