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 from the file. `Conformer`s have a `Is3D` method, which *should* do what you want. So:
```m.GetConformer(0).Is3D() # True/False``` should give you what you are looking for. Thanks, Rich -- Richard Lewis PhD Candidate Centre for Molecular Informatics University of Cambridge http://www.ch.cam.ac.uk/group/bender/person/rl403 <http://www.ch.cam.ac.uk/group/bender/person/rl403> > On 13 Sep 2016, at 22:55, Dimitri Maziuk <dmaz...@bmrb.wisc.edu> wrote: > > 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? > > TIA, > -- > Dimitri Maziuk > Programmer/sysadmin > BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu > > ------------------------------------------------------------------------------ > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
------------------------------------------------------------------------------
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
