v0.0.6.1

Full Changelog: v0.0.6...v0.0.6.1

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.

st-speckmol 0.0.5.1

Quick Notes

• #10
• - [x] a new argument : _PARAMETERS within the spec_plot function allows to add parameters such as outline, bonds, brightness etc . Mainly a helper function add_spec_param(xyz, **kwargs) is called within the spec_plot function #8
• Multipage App with Examples App
• https://pypi.org/project/st-speckmol/

What's Changed

• ⚡ #8 Argument _PARAMETERS added to speck_plot utils by @avrabyt in #9
• st-speckmol v0.0.5 by @avrabyt in #10
• Merge pull request #10 from avrabyt/speck-v0.0.5 by @avrabyt in #11
• Speck v0.0.5 by @avrabyt in #12

Full Changelog: v-0.0.3...v0.0.5

To-Do

• #3 (OpenBabel Package for Streamlit)

st-speckmol 0.0.3

Streamlit Component for creating Spec molecular structures within Streamlit Web app.

Installation

pip install st-speckmol==0.0.3

Usage

from st_speckmol import spec_plot

Example

import streamlit as st
import glob
from st_speckmol import spec_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 = spec_plot(example_xyz)

Package Link