st-speckmol v0.0.6

🔖 Changes (#13)

• 🚨 Deprecation notice for spec_plot and add_spec_param
• 🎉 Implementation of speck_plot and add_speck_param
• 🏁 st_speckmol.__version__ ➡️ for version check
• 🚚 Functions in utils.py , ➡️ now moved to __init__.py

✔️ Installation

pip install st-speckmol

💚 Upgrade to the newest release

pip install --upgrade st-speckmol

Quick-check ⬇️

# Check the st_speckmol version installed
import streamlit as st
from st_speckmol import speck_plot
st.write(st_speckmol.__version__)

🍎 Usage

🐧 Download the folder xyz_mol_examples or any .xyz files from the same folder and run the following code below 🐳 ,

import streamlit as st
import glob
from st_speckmol import speck_plot

# Example files path
ex_files = glob.glob("xyz_mol_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)

What's coming in future ?

• 🎉 Seamless usage of molecule file from popular pdb format - for example - .pdb / .sdt format . Therefore there won't be any restricted dependencies only on .xyz format further.