Yujie Wu's repositories
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bigdata
Introduction to Big Data
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dbg-macro
A dbg(…) macro for C++
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deepmind-research
This repository contains implementations and illustrative code to accompany DeepMind publications
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fep-restraints
Tools to add restraints to FEP runs (currently only AB-FEP). Includes a workflow to determine reference structures and restraint widths from plain MD simulations.
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footing
Keep templated projects in sync with their template
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gita
View multiple git repos side by side for compilation sanity
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maeparser
maestro file parser
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MF-SuP-pKa
Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
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molstar
A comprehensive macromolecular library
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quetz
The Open-Source Server for Conda Packages
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traj-infra
Examples of transition to new trajectory infrastructure.
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medchem
Molecular filtering for drug discovery.
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public_binding_free_energy_benchmark
The public versio
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