In [5]:

    

string = """19
W1
C                   0.397013   -0.371153   -0.299297
C                   1.455304   -1.239729   -0.023651
C                   2.733062   -0.747880    0.241302
C                   2.968224    0.623923    0.233702
C                   1.918366    1.500763   -0.038884
C                   0.644306    1.006660   -0.300367
C                  -1.000420   -0.900298   -0.582712
C                  -1.983549   -0.553980    0.504820
C                  -3.167554    0.100501    0.279867
C                  -4.219722    0.684869    0.068407
H                   1.280046   -2.310977   -0.020116
H                   3.543057   -1.437726    0.451240
H                   3.961098    1.008682    0.437598
H                   2.093572    2.570947   -0.047949
H                  -0.169717    1.693847   -0.506892
H                  -0.947191   -1.991703   -0.688913
H                  -1.364723   -0.510433   -1.537004
H                  -1.730318   -0.836280    1.522429
H                  -5.136008    1.191581   -0.109512
"""


    

In [6]:

    

import pybel
molecule = pybel.readstring('xyz', string)


    

In [8]:

    

from rmgpy.molecule.parser import fromOBMol
from rmgpy.molecule.molecule import Molecule
mol = Molecule()
fromOBMol(mol, molecule.OBMol)


    

    
Out[8]:

In [9]:

    

print mol.toAdjacencyList()


    

    




multiplicity 2
1  C u0 p0 c0 {2,S} {8,S} {11,S} {12,S}
2  C u0 p0 c0 {1,S} {3,S} {4,D}
3  C u0 p0 c0 {2,S} {5,D} {13,S}
4  C u0 p0 c0 {2,D} {7,S} {17,S}
5  C u0 p0 c0 {3,D} {6,S} {14,S}
6  C u0 p0 c0 {5,S} {7,D} {15,S}
7  C u0 p0 c0 {4,S} {6,D} {16,S}
8  C u1 p0 c0 {1,S} {9,S} {18,S}
9  C u0 p0 c0 {8,S} {10,T}
10 C u0 p0 c0 {9,T} {19,S}
11 H u0 p0 c0 {1,S}
12 H u0 p0 c0 {1,S}
13 H u0 p0 c0 {3,S}
14 H u0 p0 c0 {5,S}
15 H u0 p0 c0 {6,S}
16 H u0 p0 c0 {7,S}
17 H u0 p0 c0 {4,S}
18 H u0 p0 c0 {8,S}
19 H u0 p0 c0 {10,S}

In [10]:

    

a = ''
b = 'abc'
a += b + '\n'
print a


    

    




abc

In [ ]: