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
About
Python script of sample and select for ensemble determination