Ken Takaba's Projects
11th meeting
quantum graph neural network
Cloned from https://github.com/cimm-kzn/3D-MIL-QSAR.git
Analyse Nucleic Acids Structure and Simulations with baRNAba
Package for consistent reporting of relative free energy results
Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
Explainer for black box models that predict molecule properties
A collection of *fold* tools
personal notes
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
OpenMM is a toolkit for molecular simulation using high performance GPU code.
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
Experiments with expanded ensembles to explore chemical space
test repo
Repository for protein-ligand benchmark studies using free energy calculation methods
Benchmarks for OpenFF protein force fields
pyemma notebook examples
Python implementation of the multistate Bennett acceptance ratio (MBAR)
Cloned from coleygroup/QM-augmented_GNN and modified to play around with TDC dataset
Create RNA dataset for QCArchive submission
Create dinucleotide RNA dataset extracted from experimental structures
RNA-BGSU trinucleotide dataset for QCArchive submission
Explore RNA systems with espaloma force field
Just another playground
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
Personal technical notes
this is just a test