The combi chem design literature has a lot on this topic. Designing the library
to match a desired profile.
Here is on to get started. https://pubs.acs.org/doi/full/10.1021/ci980332b
Gillet et al. J. Chem. Inf. Comput. Sci. 1999, 39, 1, 169-177. In this case
optimising the RMS to the desired pr
Hi
There appears to be an issue with the DeleteSubstructs method when deleting
groups from an aromatic N. The H-count is not reset properly leading to a
kekulise error.
The workaround is to Kekulise the molecule first. Of course, this would require
more extensive SMARTS based substructures to u
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