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GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to create valid molecules, which are encoded in the SAFE molecular …
Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including virtual screening, target identification, and QSAR.
A local chatbot fine-tuned by bilibili user comments.
Scientific Large Language Models: A Survey on Biological & Chemical Domains
Working with molecular structures in pandas DataFrames
A simple Streamlit Component to display a Timeline in Streamlit apps. It integrates Knightlab's TimelineJS.
Rapid generation of high-quality structure figures for publication with PyMOL-PUB
Streamlit Component for creating Speck molecular structures within Streamlit Web app.
A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).
Visualization tool for transmembrane protein structures
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
Addons like multipages for streamlit webapp
The package enables the use of PyMOL commands directly in Python 3 scripts.
Python composable command line interface toolkit
Modified version of Alphafold to divide CPU part (MSA and template searching) and GPU part. This can accelerate Alphafold when predicting multiple structures
A Python implementation of global optimization with gaussian processes.
A library of extension and helper modules for Python's data analysis and machine learning libraries.
Machine Learning Yearning 中文版 - 《机器学习训练秘籍》 - Andrew Ng 著
Blender plugin to process biological data and molecular work.
Streamlit — A faster way to build and share data apps.
Official Python client for accessing ChEMBL API
Pytorch Tutorial, Pytorch with Google Colab, Pytorch Implementations: CNN, RNN, DCGAN, Transfer Learning, Chatbot, Pytorch Sample Codes
This is the repository for the Stmol project, a Streamlit component that uses py3Dmol to render molecules.