Re: [Rdkit-discuss] question on rdRGroupDecomposition

On Wed, May 16, 2018 at 4:24 AM Patrick Walters wrote: > > Don't expend a lot of effort on this. > I'm primarily curious to understand why this isn't behaving as we expect it to. It's either a bug or something that should be documented. > I ended up writing my own

Re: [Rdkit-discuss] question on rdRGroupDecomposition

Hi Greg, Don't expend a lot of effort on this. I ended up writing my own implementation of R-group decomposition. Pat On Tue, May 15, 2018 at 10:00 PM Greg Landrum wrote: > Hi Pat, > > This one has me stumped. > @Brian: do you understand what's going on here or should

Re: [Rdkit-discuss] question on rdRGroupDecomposition

Hi Pat, This one has me stumped. @Brian: do you understand what's going on here or should I fire up the debugger? -greg On Mon, May 14, 2018 at 4:24 AM Patrick Walters wrote: > Hi All, > > I'm hoping someone can help me with rdRGroupDecomposition. I'd like to be > able

[Rdkit-discuss] question on rdRGroupDecomposition

Hi All, I'm hoping someone can help me with rdRGroupDecomposition. I'd like to be able to specify specific R-group locations AND match cases where R=H. The example below illustrates what I'm talking about. When RGroupDecompositionParameters.onlyMatchAtRGroups = True, cases where R == H are