Noel O'Boyle
Noel O'Boyle
I agree that the same coordinates should be generated each time. Also, we should not use random numbers. The original problems for which they were introduced can be solved without...
Regarding the original question, we shouldn't be using random number generators in 3D coordinate generation (outside the distance geometry). There is no need for them, and they should be removed....
I think we agree that when we need random numbers we should use them. My opinion is that we shouldn't use them otherwise. @n-yoshikawa In the first case, if you...
The recommended way to install Open Babel and it's Python bindings is to use the same tool for both parts, whether conda, brew or compile/install yourself (what I do). If...
Do you want to give it a try?
Hi Elmar, and thanks. Could you take a look at the patches people have done to the previous version and incorporate them if necessary? They are fairly small. https://github.com/openbabel/openbabel/commits/master/src/formats/yasaraformat.cpp On...
That version of swig (from 2013), is a wee bit too old. It does not support the version of Python you are targeting. In general it's a good idea to...
Confirmed. Reading CDX files doesn't work from the Python interface.
May I suggest that instead of adding new methods to OBMol, you create a new class to handle such manipulations, e.g. manipulator = OBGeometryManipulator(myOBMol) manipulator.Invert() # note that this needs...
We cannot remove any methods from the current API, no matter how much we want to. So, sure, I agree with the second option, but we can't do that. Similarly,...