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I am not sure if this is a bug, an intrinsic limitation of the alignment code, or something that I am doing wrong. If I try to align a molecule to itself, with the only difference being the atom order…
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```
import pybel
mA = pybel.readstring("smi", "C(=O)([O-])C(=O)O")
print (mA.write("smi", opt={"I" : True}))
print (mA.write("smi", opt={"U" : True}))
```
I expected this code to print the inchifie…
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Cmake Config is like following:
 by Sean Collins (Bitbucket: [scollins3](https://bitbucket.org/scollins3), ).**
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Running t…
tdaff updated
12 years ago