PySAS

Python script of sample and select for ensemble determination

Dependancy

Python 2.7.16

Numpy 1.16.6

GCC 8.3.0

Note

This python script invoke a C++ boost

You need to make sure library file exists in your python lib path: libbost_python.so.1.49.0

Input

experimental data array:

subFARFAR2-mt_mRDCs.txt

calculated data matrix (each column is each conformer in ensemble):

subFARFAR2-mt_pRDCs.txt

Use

python runsas.py

the output file is in ./Output, in the file, the first column is ensemble size, the second column is RDC RMSD, the rest of columns are conformer index in the pool