├── .gitignore ├── LICENSE ├── README.md ├── environment.yml ├── examples ├── aligned_original_tau_6K.dcd └── aligned_tau.pdb ├── mdscan ├── __init__.py ├── __main__.py ├── analysis.py ├── clusterize.py ├── qmst.py ├── trajload.py └── vantage.py ├── requirements.txt └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LQCT/MDScan/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LQCT/MDScan/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LQCT/MDScan/HEAD/README.md -------------------------------------------------------------------------------- /environment.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LQCT/MDScan/HEAD/environment.yml -------------------------------------------------------------------------------- /examples/aligned_original_tau_6K.dcd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LQCT/MDScan/HEAD/examples/aligned_original_tau_6K.dcd -------------------------------------------------------------------------------- /examples/aligned_tau.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LQCT/MDScan/HEAD/examples/aligned_tau.pdb -------------------------------------------------------------------------------- /mdscan/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /mdscan/__main__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LQCT/MDScan/HEAD/mdscan/__main__.py -------------------------------------------------------------------------------- /mdscan/analysis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LQCT/MDScan/HEAD/mdscan/analysis.py -------------------------------------------------------------------------------- /mdscan/clusterize.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LQCT/MDScan/HEAD/mdscan/clusterize.py -------------------------------------------------------------------------------- /mdscan/qmst.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LQCT/MDScan/HEAD/mdscan/qmst.py -------------------------------------------------------------------------------- /mdscan/trajload.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LQCT/MDScan/HEAD/mdscan/trajload.py -------------------------------------------------------------------------------- /mdscan/vantage.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LQCT/MDScan/HEAD/mdscan/vantage.py -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LQCT/MDScan/HEAD/requirements.txt -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LQCT/MDScan/HEAD/setup.py --------------------------------------------------------------------------------