v2023.7.28.0
andrewtarzia
tagged this
27 Jul 09:45
This commit introduces a new small molecule topology graph for adding `N` arms to a central building block with `N` functional groups. It is complicated a bit by allowing the same flexibility and ordering provided by the linear polymer topology graph. Currently, I am proposing that the core is aligned into one plane. Then the arms are aligned, by their user-prescribed pattern, defined by the rotation around the core. I have also added minor things to the source code as I went along, fixed a typo, started adding clearer explanations of exceptions. These can be moved to another PR, but they came out naturally in this process.
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