In reality my goal is to go from a group of atoms to a single SMIRKS, to sort work through the logistics of this I wrote some code to do this for a single molecule. I'm not sure if this will be necessary to keep as is in the end, but I thought it was a good way to start this process.
I'm currently working on a multiple "groups of atoms" version, there are some logistics for non-indexed atoms that I was trying to think through without coding it.
codecov-io
commented
6 years ago
In reality my goal is to go from a group of atoms to a single SMIRKS, to sort work through the logistics of this I wrote some code to do this for a single molecule. I'm not sure if this will be necessary to keep as is in the end, but I thought it was a good way to start this process.
I'm currently working on a multiple "groups of atoms" version, there are some logistics for non-indexed atoms that I was trying to think through without coding it.