#!/usr/local/Cellar/python@3.9/3.9.1_6/bin/python3 
"""

"""

from pickle import load as pload
from numpy import savetxt
import sys

#from DmimData.data import DMD
from helpers import featurize


def main():
    """ main execution sequence """
    n = 9
    smis = ['C[N+](C)(C)CCCCCCCCCCCCCC' for _ in range(n)]
    structures = []
    for i in range(1, n + 1):
        fname = 'C14_c{}.out.mfj.xyzmq'.format(i)
        with open(fname, 'r') as f:
            structures.append(f.read())

    X_cust = featurize(smis, structures, ['hac', 'c', 'adb', 'asv', 'ctv', 'hbam', 'hbd'], ['pmi1', 'pmi2', 'pmi3', 'rmd02'])
    X_mqn = featurize(smis, structures, 'all', [])
    X_md3d = featurize(smis, structures, [], 'all')
    X_comb = featurize(smis, structures, 'all', 'all')

    savetxt('C14_X_CUST.txt', X_cust)
    savetxt('C14_X_MQN.txt', X_mqn)
    savetxt('C14_X_MD3D.txt', X_md3d)
    savetxt('C14_X_COMB.txt', X_comb)


if __name__ == '__main__':
    main()


a5e7974f114afd762f05c79d0a49ed304ba72843
<mask token>

<mask token>


def main():
    """ main execution sequence """
    n = 9
    smis = ['C[N+](C)(C)CCCCCCCCCCCCCC' for _ in range(n)]
    structures = []
    for i in range(1, n + 1):
        fname = 'C14_c{}.out.mfj.xyzmq'.format(i)
        with open(fname, 'r') as f:
            structures.append(f.read())
    X_cust = featurize(smis, structures, ['hac', 'c', 'adb', 'asv', 'ctv',
        'hbam', 'hbd'], ['pmi1', 'pmi2', 'pmi3', 'rmd02'])
    X_mqn = featurize(smis, structures, 'all', [])
    X_md3d = featurize(smis, structures, [], 'all')
    X_comb = featurize(smis, structures, 'all', 'all')
    savetxt('C14_X_CUST.txt', X_cust)
    savetxt('C14_X_MQN.txt', X_mqn)
    savetxt('C14_X_MD3D.txt', X_md3d)
    savetxt('C14_X_COMB.txt', X_comb)


<mask token>

<mask token>


def main():
    """ main execution sequence """
    n = 9
    smis = ['C[N+](C)(C)CCCCCCCCCCCCCC' for _ in range(n)]
    structures = []
    for i in range(1, n + 1):
        fname = 'C14_c{}.out.mfj.xyzmq'.format(i)
        with open(fname, 'r') as f:
            structures.append(f.read())
    X_cust = featurize(smis, structures, ['hac', 'c', 'adb', 'asv', 'ctv',
        'hbam', 'hbd'], ['pmi1', 'pmi2', 'pmi3', 'rmd02'])
    X_mqn = featurize(smis, structures, 'all', [])
    X_md3d = featurize(smis, structures, [], 'all')
    X_comb = featurize(smis, structures, 'all', 'all')
    savetxt('C14_X_CUST.txt', X_cust)
    savetxt('C14_X_MQN.txt', X_mqn)
    savetxt('C14_X_MD3D.txt', X_md3d)
    savetxt('C14_X_COMB.txt', X_comb)


if __name__ == '__main__':
    main()

<mask token>
from pickle import load as pload
from numpy import savetxt
import sys
from helpers import featurize


def main():
    """ main execution sequence """
    n = 9
    smis = ['C[N+](C)(C)CCCCCCCCCCCCCC' for _ in range(n)]
    structures = []
    for i in range(1, n + 1):
        fname = 'C14_c{}.out.mfj.xyzmq'.format(i)
        with open(fname, 'r') as f:
            structures.append(f.read())
    X_cust = featurize(smis, structures, ['hac', 'c', 'adb', 'asv', 'ctv',
        'hbam', 'hbd'], ['pmi1', 'pmi2', 'pmi3', 'rmd02'])
    X_mqn = featurize(smis, structures, 'all', [])
    X_md3d = featurize(smis, structures, [], 'all')
    X_comb = featurize(smis, structures, 'all', 'all')
    savetxt('C14_X_CUST.txt', X_cust)
    savetxt('C14_X_MQN.txt', X_mqn)
    savetxt('C14_X_MD3D.txt', X_md3d)
    savetxt('C14_X_COMB.txt', X_comb)


if __name__ == '__main__':
    main()

#!/usr/local/Cellar/python@3.9/3.9.1_6/bin/python3 
"""

"""

from pickle import load as pload
from numpy import savetxt
import sys

#from DmimData.data import DMD
from helpers import featurize


def main():
    """ main execution sequence """
    n = 9
    smis = ['C[N+](C)(C)CCCCCCCCCCCCCC' for _ in range(n)]
    structures = []
    for i in range(1, n + 1):
        fname = 'C14_c{}.out.mfj.xyzmq'.format(i)
        with open(fname, 'r') as f:
            structures.append(f.read())

    X_cust = featurize(smis, structures, ['hac', 'c', 'adb', 'asv', 'ctv', 'hbam', 'hbd'], ['pmi1', 'pmi2', 'pmi3', 'rmd02'])
    X_mqn = featurize(smis, structures, 'all', [])
    X_md3d = featurize(smis, structures, [], 'all')
    X_comb = featurize(smis, structures, 'all', 'all')

    savetxt('C14_X_CUST.txt', X_cust)
    savetxt('C14_X_MQN.txt', X_mqn)
    savetxt('C14_X_MD3D.txt', X_md3d)
    savetxt('C14_X_COMB.txt', X_comb)


if __name__ == '__main__':
    main()

