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Wow, thank you SO much, spent half a day trying to figure this out. It would seem like this would be easy (see rdkit/rdkit#7497) but shrug.. please keep me updated if you find a better/simpler solution. Thanks again for posting this gist!
Wow, thank you SO much, spent half a day trying to figure this out. It would seem like this would be easy (see rdkit/rdkit#7497) but shrug.. please keep me updated if you find a better/simpler solution. Thanks again for posting this gist!
Glad it helped (and that someone actually found this!).
This is basically still what I use, don't think it gets much simpler, by the time you remove all the comments there aren't many lines of code and being used as a function you will prolly "never really see this" in the end :D
Just for fun, put up a prototype app: compound-explorer
Just for fun, put up a prototype app: compound-explorer
Nice, good job!
Especially in context of building GUIs this comes in handy.