Jhuichen
Follow
Stars
Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.
MSA(Multiple Sequence Alignment) visualization python package for sequence analysis
PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
Peptide2Mol: A Diffusion Model for Generating Small Molecules as Peptide Mimics for Targeted Protein Binding
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.
Tool to predict water molecules placement and energy in ligand binding sites
A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
A specialized LLM for study search, study screening, and data extraction from medical literature.
Compile and install gromacs 2024.2--对于gromacs2024.2 版本进行安装和调试
Training and prediction scripts for Chemprop models trained on ADMET datasets
The code corresponding to Transfer Learning for a Foundational Chemistry Model
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
Tutorials to learn how to work with the RDKit
🆓免费的 ChatGPT 镜像网站列表，持续更新。List of free ChatGPT mirror sites, continuously updated.
DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
Catalog of Open Source Molecular Modeling Projects
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
Scriptable desktop app to correct the perspective of images