[Rdkit-discuss] If someone has build problems using conda currently ...

2017-01-16 Thread Markus Sitzmann
... I just suffered this: https://github.com/conda/conda/issues/4309 Going back to a previous conda version (4.2.12) helps. Other than that: Happy New Year (a late one :-) -- Check out the vibrant tech community on one

Re: [Rdkit-discuss] PMI API

2017-01-16 Thread Chris Earnshaw
Dear Guillaume Thanks - looks like we agree about reality (good!) and that Todeschini et al. are wrong in their discussion about planar molecules. Whether this is a simple mistaken assertion, or if they've mixed up another quantity (e.g. the eigenvalues of the covariance matrix) with the PMIs is

Re: [Rdkit-discuss] PMI API

2017-01-16 Thread Greg Landrum
On Mon, Jan 16, 2017 at 9:36 AM, Chris Earnshaw wrote: > > Apologies - I appear to have opened a can of worms here... > No need whatsoever to apologize. You identified and pointed out a bug in the implementation of the new 3D descriptors, which is something very much

Re: [Rdkit-discuss] PMI API

2017-01-16 Thread Guillaume GODIN
Dear Chris, No prob let me explain: I Aggree on monoatomics center of mass is the atom so (for all x axis: Ix= 0) ​ Now I consider the mathematics only not the physics. I suggest that they (Todeschini) are not really computing the "real physical" PMi on the 3 axis but arbitrary said that

Re: [Rdkit-discuss] PMI API

2017-01-16 Thread Chris Earnshaw
On 16 January 2017 at 06:25, Guillaume GODIN wrote: > reading carefully the Todeschini article, them said that Ic,Ib,Ia are > determine as max & min values of I other all 3D axis passing throught the > center of mass! > I don't quite understand this comment. The