Ruibin-Liu

Computational Chemistry

University of Maryland School of PharmacyMD

Pinned Repositories

atom3d
ATOM3D: tasks on molecules in three dimensions
Language:Python0 0 00
AtomsBase.jl
A Julian abstract interface for atomic structures.
Language:Julia0 0 00
auto-sklearn
Automated Machine Learning with scikit-learn
Language:Python00
Auto3D_pkg
Auto3D generates low-energy conformers from SMILES/SDF
Language:Python00
chembio-info
Get chemistry and biology information in an easy and quick way
Language:Python1 1 00
Chemfiles.jl
Julia bindings to chemfiles
Language:Julia1 0 00
despace
Spatial decomposition without space filling curves
Language:Python4 1 40
edgetunnel
在原版的基础上修改了显示 VLESS 配置信息转换为订阅内容。使用该脚本，你可以方便地将 VLESS 配置信息使用在线配置转换到 Clash 或 Singbox 等工具中。
Language:JavaScript10
MolDF
Super lightweight and fast mmCIF/PDB/MOL2 file parser into Pandas DataFrames and backwards writer.
Language:Python8 3 72
pyuniprot
Store the bioinformatic information in a python object given a Uniprot ID
Language:Python3 1 20

Ruibin-Liu's Repositories

Ruibin-Liu/MolDF
Super lightweight and fast mmCIF/PDB/MOL2 file parser into Pandas DataFrames and backwards writer.
Language:Python8 3 72
Ruibin-Liu/despace
Spatial decomposition without space filling curves
Language:Python4 1 40
Ruibin-Liu/pyuniprot
Store the bioinformatic information in a python object given a Uniprot ID
Language:Python3 1 20
Ruibin-Liu/Chemfiles.jl
Julia bindings to chemfiles
Language:Julia1 0 00
Ruibin-Liu/edgetunnel
在原版的基础上修改了显示 VLESS 配置信息转换为订阅内容。使用该脚本，你可以方便地将 VLESS 配置信息使用在线配置转换到 Clash 或 Singbox 等工具中。
Language:JavaScript10
Ruibin-Liu/atom3d
ATOM3D: tasks on molecules in three dimensions
Language:Python0 0 00
Ruibin-Liu/AtomsBase.jl
A Julian abstract interface for atomic structures.
Language:Julia0 0 00
Ruibin-Liu/Auto3D_pkg
Auto3D generates low-energy conformers from SMILES/SDF
Language:Python00
Ruibin-Liu/biopandas
Working with molecular structures in pandas DataFrames
Language:Python0 0 00
Ruibin-Liu/biopython
Official git repository for Biopython (originally converted from CVS)
Language:Python0 0 00
Ruibin-Liu/jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
Language:Jupyter Notebook0 0 00
Ruibin-Liu/Clifford-Group-Equivariant-Simplicial-Message-Passing-Networks
The implementation of the paper: Clifford Group Equivariant Simplicial Message Passing Networks @ ICLR2024
Ruibin-Liu/covres
Generate a dataset for covalently-modified residue(s)
Language:Makefile1 0
Ruibin-Liu/DiffBindFR
Diffusion model based protein-ligand flexible docking method
Ruibin-Liu/DynamicBind
repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
Language:Jupyter Notebook0 0
Ruibin-Liu/geometric-algebra-transformer
Language:Python0 0
Ruibin-Liu/graphein
Protein Graph Library
Language:Jupyter Notebook0 0
Ruibin-Liu/gvp-pytorch
Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
Language:Python0 0
Ruibin-Liu/JCSV
JCSV: joint CSV data in a single file
1 1
Ruibin-Liu/KernelAbstractions.jl
Heterogeneous programming in Julia
Language:Julia0 0
Ruibin-Liu/ml-glossary
Machine learning glossary
Language:Python0 0
Ruibin-Liu/MolGpKa
The graph-convolutional neural network for pka prediction
Ruibin-Liu/Molly.jl
Molecular simulation in Julia
Language:Julia0 0
Ruibin-Liu/nicegui
Create web-based user interfaces with Python. The nice way.
Language:Python0 0
Ruibin-Liu/pdbfixer
PDBFixer fixes problems in PDB files
Language:Python0 0
Ruibin-Liu/pycaret
An open-source, low-code machine learning library in Python
Language:Jupyter Notebook0 0
Ruibin-Liu/pytorch
Tensors and Dynamic neural networks in Python with strong GPU acceleration
Language:Python0 0
Ruibin-Liu/Ruibin-Liu
1 0
Ruibin-Liu/taichi
Productive & portable high-performance programming in Python.
Language:C++0 0
Ruibin-Liu/unipdb
Uniprot+PDB cross information
1 0