Stspeckmol

A Streamlit Component for creating Speck molecular structures within Streamlit Web app.

Installation

pip install st-speckmol

to upgrade use,

pip install --upgrade st-speckmol

⚠️ #20 In case of ModuleNotFoundError: No module named 'ipython_genutils' :

pip install ipython_genutils

Future release of st-speckmol, will support this module natively.

Example

Try the app, for different examples.

Quickstart

import streamlit as st
import glob
from st_speckmol import speck_plot

# Example files path
ex_files = glob.glob("examples/*.xyz")
with st.sidebar:
    example_xyz = st.selectbox("Select a molecule",ex_files)
    f = open(example_xyz,"r")
    example_xyz = f.read()

res = speck_plot(example_xyz)

Video tutorial

See the tutorial video

Blog Post

Scientfic usage

To cite any scientific usage, please refer to the following citation:

@software{Biswas_2024,
  author = {Avratanu Biswas},
  title = {st-speckmol},
  version = {v0.0.6.1},
  doi = {10.5281/zenodo.11205344},
  url = {https://github.com/avrabyt/st-speckmol},
  date = {2024-05-16}
}

For additional assistance, feel free to reach out to me directly.

Related library - Stmol

During the development of the related library Stmol, we introduced the convenient speck_plot() function, allowing seamless integration of both libraries.

ℹ️ The complete integration of StSpeckmol has not yet been finalized, and any additional (or recently implemented) functionalities like add_speck_param will exclusively be accessible through this library."

# Installation of Stmol
pip install stmol==0.0.9

# Import Speck plot
from stmol import speck_plot

References

Speck Online

Speck Python package

Example-Source

Stmol