I'm having problems building with Debian bullseye release.
Bullseye now has swig4.0, but RDKit build seems to require exactly 3.0.
Error is:
CMake Error at
/usr/share/cmake-3.18/Modules/FindPackageHandleStandardArgs.cmake:165
(message):
Could NOT find SWIG: Found unsuitable version "4.0.2", but
Hi Tim,
RDKit requires SWIG 3, that you may install with
sudo apt-get install swig3.0
Cheers,
p.
On Sun, Dec 5, 2021 at 7:40 PM Tim Dudgeon wrote:
> I'm having problems building with Debian bullseye release.
> Bullseye now has swig4.0, but RDKit build seems to require exactly 3.0.
> Error
Here's the specific example that I was referring to:
I used a reaction with this SMILES, making a ChemicalReaction out of it
using the add reactant templates:
[image: image.png]
N[CH3:1].O=C(O)C(c1c1)C11>>O=C(N[CH3:1])C(c1c1)C11
Taking two reagents to fit it:
[image: image.png]
Hi,
I think there is an issue on the level of your reaction SMARTS, in fact i
cannot get it to work on your example molecules, as there is a methyl
[CH3:0] amine defined in the query which is not to be found in the
substrate. I imagine some more explicit mapping of what connects and what
breaks
Unless you can make your reactant definitions a lot more specific, I think
you're going to have to do the post-processing.
The RDKit just uses all possible substructure matches of the reactant
templates you provide... it makes no attempt to determine which is "best".
-greg
On Sun, Dec 5, 2021
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