Hi,
I have been looking at the example protocols for python in PP v.18.0.1.1604. I see how to do things properties, parameters and globals, but not how to manipulate the the molecule object arrays (like the chem. toolkit in perl). I was trying to write a COSMO file reader in python and could not figure out how to create the molecule object or how to push coordinates and atom types into the appropriate arrays. Does anyone have any examples of doing this (I read the documentation, but couldn't find anything about this except how to generate node objects).
Thanks,
Bill
I have been looking at the example protocols for python in PP v.18.0.1.1604. I see how to do things properties, parameters and globals, but not how to manipulate the the molecule object arrays (like the chem. toolkit in perl). I was trying to write a COSMO file reader in python and could not figure out how to create the molecule object or how to push coordinates and atom types into the appropriate arrays. Does anyone have any examples of doing this (I read the documentation, but couldn't find anything about this except how to generate node objects).
Thanks,
Bill