On Thu, 6 Jun 2019 11:16:49 +0200
Greg Landrum wrote:
> The order is definitely not the simple numerical order. Look at the results
> that I sent again.
Ok I see it now,
C(5) CHI_TETRAHEDRAL_CW: 4 6 0
is not numerical order :)
Ok, now I understand this.
Thx
Rafał
___
On Thu, Jun 6, 2019 at 11:00 AM Rafal Roszak wrote:
> Greg, thx for answer
>
> > In the RDKit the chiral order is determined by the order of the atom's
> > bonds. Here's a bit of code showing how to get the neighboring atoms in
> the
> > correct order:
>
> Your code tells that atom.GetBonds() ret
Greg, thx for answer
> In the RDKit the chiral order is determined by the order of the atom's
> bonds. Here's a bit of code showing how to get the neighboring atoms in the
> correct order:
Your code tells that atom.GetBonds() return correct order, but the
order is simple numerical order and chir
HI Rafal,
On Wed, Jun 5, 2019 at 6:25 PM Rafal Roszak wrote:
>
> Is it possible to get stereochemical atom order around chiral center?
>
It is.
> To be more verbose:
> in smiles/smarts chirality (@ or @@) is determined by atom order which is
> not exactly the same as atom idxes in mol.
> The
Hi all,
Is it possible to get stereochemical atom order around chiral center?
To be more verbose:
in smiles/smarts chirality (@ or @@) is determined by atom order which is not
exactly the same as atom idxes in mol.
The difference may appear in ring-containing compounds, according to
https://ww
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