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Converting Readme file to Streamlit App

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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

⭐️ Support me to keep this development going ☕️

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

Related library - Stmol

During the development of the related and popular library Stmol, we introduced speck_plot() function for easy usage of both libraries simultaneously. However, the entire StSpeckmol has not yet been merged and extra(read new) functions such as add_speck_param is only available with this library.

# Installation of Stmol
pip install stmol==0.0.9

# Import Speck plot
from stmol import speck_plot

Incase you are using StSpeckmol for scientific purposes for speck visualization, make sure you use Stmol (https://doi.org/10.3389/fmolb.2022.990846) and cite as following,

Nápoles-Duarte JM, Biswas A,Parker MI, Palomares-Baez JP, Chávez-Rojo MA and Rodríguez-Valdez LM (2022), 
Stmol: A component for building interactive molecular visualizations within streamlit web-applications.
Front. Mol. Biosci. 9:990846. doi: 10.3389/fmolb.2022.990846

Note : Meanwhile,ipyspeck in their latest release 0.6.1 has added the stspec module [avrabyt/st-speckmol#1 (comment)], therefore feel free to use whatever convinient, as long as you are interested to have fun with beautiful speck strcutures 🧬 and streamlit 🎈 🎉