Thanks Taka, this is just what I needed!
Michal
On Wed, 27 Feb 2019 at 03:19, Taka Seri wrote:
> Hi Mchal,
>
> TransformConformer can rotate molecule with given rotation matrix I think.
>
> I rotate mol by using the method.
> Following code rotates molecule around x, y, z axis.
>
> https://nbvie
Hi,
Does rdkit have a test database with a large number of mol files? Or a
large number of RXN files?
Thanks,
Tom
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Hi
Recently, I have some problems with rdkit.
Smirks of reaction-A is
CC(C)(CO)C(O)C(=O)NCCC(=O)O.O>>CC(C)(CO)C(O)C(=O)O.NCCC(=O)O
Smirks of reaction-B is
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)(=O)O)C2SC1.O>>CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1.O=C(O)(=O)O
Rule of reaction-A is
([C:5]-[N
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