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AutoPaDELPy provides an automated user interface for PaDELPy software. It was created to provide a more friendly interaction with the software for the final user.

License: MIT License

Python 100.00%

molecular-descriptors padel

autopadelpy's Introduction

Hi there 👋

My name is Brenda Ferrari and I am chemistry PhD student working on my bio/cheminformatics skills. I write codes and blog posts to share concepts I have learned! If you're interested to learn with my codes feel free to explore!

About me!

👨🏽‍💻 I am currently working in a drug development project
🌱 I am currently learning more about Python applied in Data Science
📝 I am also writing a blog
🤔 My interests includes using Python, Data Science techniques to solve chemistry problems. I also have interest in Storytelling
💼 I am pursuing a PhD in chemistry
💬 Ask me about anything, I love to answer!
⚡ Fun fact: I ❤️ 🐱s

Connect with me:

Programming Languages

IDEs/Editors

ML/DL

📕 Latest Blog Posts

GROMACS Molecular Dynamics analysis

Interactive plot for molecules

Welcome to my blog!

autopadelpy's People

Contributors

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Watchers

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rnaimehaom

autopadelpy's Issues

Add the use of flags as a possibility for the user

To implement the use of flags to call the calculation of the descriptors.

Reorganize code following clean architecture method

To separate the data processing and calculation from user interface code following clean architecture method.

To create a separate function or class to calculate descriptors and add to the cmd workflow.

A new option to generating all the features

Hi.
Thanks for your awesome work. I think it would be helpful if there was an option that contains all the features for different parts and also a total option to calculate all the features, therefor if someone wants to calculate all the features, He/she doesn't need to choose every single one of them one at the time.
Thanks for this helpful and creative work.

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