[Rdkit-discuss] can't kekulize molecule

Dear all, I have troubles to kekulize molecule using rdkit, below is an example: The example.mol2 file looks like below: @MOLECULE example 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.5556 -0.2844 1.1718 C.3 1 LIG1 -0.0109 2 C -6.0291 -0.7271 1.2334 C.3 1 LIG1 0.0493 3 C -6.4413 -0.5958 -1.0493

Re: [Rdkit-discuss] reading multiple conformers from file

On 15 August 2017 at 12:05, Greg Landrum wrote: > Nope, just the discussion that you see there. > Doing the work stalled on people (well, at least me) not having time to > actually do it. :-( > > I still think it would be interesting, but it seems unlikely that it will >

Re: [Rdkit-discuss] reading multiple conformers from file

Nope, just the discussion that you see there. Doing the work stalled on people (well, at least me) not having time to actually do it. :-( I still think it would be interesting, but it seems unlikely that it will get done unless someone else can make the time. -greg On Mon, Aug 14, 2017 at 6:25

[Rdkit-discuss] mmpdb 2.0 - a package for MMP database generation and analysis

Dear RDKit users, we would like to announce an open-source MMP package, designed to create and query MMP databases for big-pharma sized ADMET datasets: mmpdb 2.0 - matched molecular pair database generation and analysis The package has been developed during the last two years by Roche and