Lili-Cao

Pinned Repositories

ProLIF
Interaction Fingerprints for protein-ligand complexes and more
Language:Python368 15 14470
gnina
A deep learning framework for molecular docking
Language:C++619 30 213147
Complete-Python-3-Bootcamp
Course Files for Complete Python 3 Bootcamp Course on Udemy
Language:Jupyter Notebook00
IcolosData
Contains the data required for the example workflows and jupyter notebooks utilizing the Icolos workflow manager
Language:Rich Text Format00
IndustryBenchmarks2024
Repository for the 2024 OpenFE industry benchmark efforts
Language:Python00
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Language:Python313 37 89792
IndustryBenchmarks2024
Repository for the 2024 OpenFE industry benchmark efforts
Language:Python8 2 6318
pytorch_geometric
Graph Neural Network Library for PyTorch
Language:Python21.3k 252 3.5k3.6k

Lili-Cao's Repositories

Lili-Cao/Complete-Python-3-Bootcamp
Course Files for Complete Python 3 Bootcamp Course on Udemy
Language:Jupyter Notebook00
Lili-Cao/IcolosData
Contains the data required for the example workflows and jupyter notebooks utilizing the Icolos workflow manager
Language:Rich Text Format00
Lili-Cao/IndustryBenchmarks2024
Repository for the 2024 OpenFE industry benchmark efforts
Language:Python00