Re: [Rdkit-discuss] tautomers in rdkit

2017-04-18 Thread Peter S. Shenkin
EPARATION >>> | \? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? >>> rdchem.ResonanceFlags.ALLOW_INCOMPLETE_OCTETS >>> | \? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? >>> rdchem.ResonanceFlags.UNCONSTRAINED_CATIONS >>> | \? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

Re: [Rdkit-discuss] tautomers in rdkit

2017-04-18 Thread David Cosgrove
ONSTRAINED_CATIONS >> | \? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? rdchem.ResonanceFlags.UNCONSTR >> AINED_ANIONS) >> ?with some post-filtering for e.g. carbocations, but feel that it may be >> more efficient to put user defined constraints on each atom during the >> backtracking loops, as Roger suggests.

Re: [Rdkit-discuss] tautomers in rdkit

2017-04-17 Thread JW Feng
ore efficient to put user defined constraints on each atom during the > backtracking loops, as Roger suggests. > Looking forward to hearing your thoughts on this. > Best regards, > Maria Brandl > ------ next part -- > An HTML attachment was scrubbed... > >

Re: [Rdkit-discuss] tautomers in rdkit

2017-04-11 Thread Peter S. Shenkin
Just from the slides, it's not clear that Roger had a solution; the slides seem to just suggest an approach. Am I missing something here? That is, he defined the invariants that all tautomers of a compound have to share and expressed it as a SMARTS + constraints; but I didn't see that he provided