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 inequality Ia <= Ib <= Ic is one
o
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
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
appreciated.
The fact that I
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 i
On Mon, Jan 16, 2017 at 10:22 AM, Chris Earnshaw
wrote:
>
> Either way, it makes it rather hard to trust their derivations generally -
> especially as there appear to be other errors (e.g. the denominator in eq.
> 16 should be the square root of the given sum of squares, according to
> their refe
... 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 :-)
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