Can we automatically determine the number of necessary layers?
Currently the user has to set the number of layers, or how many bonds away from the indexed atoms should be included in the initial SMIRKS patterns. However, the point of chemper tools is to automatically determine the SMIRKS patters. It would be preferable to have the number of layers determined automatically based on how many are actually necessary.
The answer here seems to be of course we can, you just type with 0 layers and then try systematically adding them until you get a 100% correspondence between the way molecules are typed with the automatically created SMIRKS and the way they were assigned to be clustered.
Instead of requiring users to set the number of layers systematically add layers.
bannanc
commented
5 years ago
From future work in current examples:
Instead of requiring users to set the number of layers systematically add layers.