Real-time collaboration for Jupyter Notebooks, Linux Terminals, LaTeX, VS Code, R IDE, and more,
all in one place. Commercial Alternative to JupyterHub.
Real-time collaboration for Jupyter Notebooks, Linux Terminals, LaTeX, VS Code, R IDE, and more,
all in one place. Commercial Alternative to JupyterHub.
| Download
Project: Testing 18.04
Path: rdkit.ipynb
Views: 392Kernel: Python 3 (Anaconda 5)
RDKit in Anaconda 5 Python 3
In [1]:
Out[1]:
<module 'rdkit' from '/ext/anaconda5/lib/python3.6/site-packages/rdkit/__init__.py'>
In [2]:
Out[2]:
'2019.03.1'
In [3]:
In [4]:
Out[4]:
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
8 9 2 0
8 10 1 0
2 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
13 7 1 0
M END
In [0]: