Hi Greg,
Thank you, I can reproduce your example, and my own case works fine now...
Best,
Michal
On Mon, 25 Feb 2019 at 14:26, Greg Landrum wrote:
> Hi Michal,
>
> Which version of the RDKit are you using? This should already be working.
> Here's an example demonstrating that:
>
> In [16]: m = C
Hi Michal,
Which version of the RDKit are you using? This should already be working.
Here's an example demonstrating that:
In [16]: m = Chem.AddHs(Chem.MolFromSmiles('c1c1.N'))
In [17]: AllChem.EmbedMolecule(m)
Out[17]: 0
In [18]: fs = Chem.GetMolFrags(m,asMols=True)
In [19]: print(Chem.Mo
Hello,
Let mol be a molecule with a conformer with 3D coordinates, consisting of 2
fragments. Chem.GetMolFrags(mol, asMols=true) returns these fragments as
Molecule objects, but the 3D coordinates are lost. Is there any way to
preserve them?
Best,
Michal
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