On 09/10/2016 12:08 PM, David Cosgrove wrote:
> On the subject of the documentation, I would encourage you to find the
> GettingStartedWithRDKit.rst in the Docs directory, find somewhere where
> this discussion fits, add it, and send the new version to Greg. If everyone
> did this every time they
On 09/13/2016 05:24 PM, Rich Lewis wrote:
> Hi Dimitri,
>
> 3D geometry information for rdkit `Mol`s is stored as `Conformer`s.
These can be accessed with the `GetConformer` method, which takes a
confId as an argument. If you have loaded the molecule from a mol/sdf
file, there should be a single
Hi all,
a quick one hopefully: is there something like Mol.Has3D()?
I'm looking at "2D" vs "3D" MOL files and the best I can tell in the 2D
ones Z coord is always 0 whereas in 3D there may (should?) be a non-zero
one. Is there a quick way find out after reading in a MOL if it's one or
the other?
Hi Dimitri,
3D geometry information for rdkit `Mol`s is stored as `Conformer`s. These can
be accessed with the `GetConformer` method, which takes a confId as an
argument. If you have loaded the molecule from a mol/sdf file, there should be
a single conformer with ID 0, with the coordinates
Dear RDKiters,
I have two question:
1 Does 3D coordinates of a conformer is in Angstroms ?
2 How to enumerate all HBonding to determine the bond length ?
Best regards,
Guillaume
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