Python script of sample and select for ensemble determination
C++
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