Dear Colleagues, I am looking for matched molecular pairs in a set of compounds using a custom definition of the bonds to be cut, because I am interested in a small set of transformations, that I define as SMARTS in the fragmentation step. It would be ideal to define the smirks, but I guess that is not possible. Is it possible, however, to define alternative cut schemes with --cut-smarts keyword,
Would it be possible to define multiple SMARTS in the same fragmentation run? or, alternatively, merge the .fragment file obtained from each of these runs (each with a different smarts option) thanks a lot in advance. Kind regards, Marco
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