Re: [Rdkit-discuss] tautomers in rdkit

2017-04-18 Thread Peter S. Shenkin
>>> >>> >>> I have managed to get reasonable tautomers out of Resonance.cpp using: >>> suppl = >>> rdchem.ResonanceMolSupplier(m,rdchem.ResonanceFlags.ALLOW_CHARGE_SEPARATION >>> | \? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? >>> rdchem.R

Re: [Rdkit-discuss] tautomers in rdkit

2017-04-18 Thread David Cosgrove
more specific >> than "Re: Contents of Rdkit-discuss digest..." >> >> >> Today's Topics: >> >>1. tautomers in rdkit (MARIA BRANDL) >> 2. Re: tautomers in rdkit (Peter S. Shenkin) >>3. official Tripos MOL2 file format PDF document (Francois BERENGER) >> &

Re: [Rdkit-discuss] tautomers in rdkit

2017-04-17 Thread JW Feng
cs: > >1. tautomers in rdkit (MARIA BRANDL) >2. Re: tautomers in rdkit (Peter S. Shenkin) >3. official Tripos MOL2 file format PDF document (Francois BERENGER) > > > ---------- > > Message: 1 >

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

[Rdkit-discuss] tautomers in rdkit

2017-04-10 Thread MARIA BRANDL
Dear all, Is there going to be an attempt at coding Roger Sayle's  "Alternative Approach" to tautomers described inRDKit: Six Not-So-Easy Pieces [RDKit UGM 2016] into RDKit ? I have managed to get reasonable tautomers out of Resonance.cpp using: suppl = rdchem.ResonanceMolSupplier(m,rdchem.Re