alhashimilab / PySAS

Python script of sample and select for ensemble determination

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