Re: [Rdkit-discuss] Has3D?

2016-09-13 Thread Dimitri Maziuk
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

Re: [Rdkit-discuss] Has3D?

2016-09-13 Thread Rich Lewis
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