subject:"\[Rdkit\-discuss\] how to make Compute2DCoords respecting coords from molfile"

Re: [Rdkit-discuss] how to make Compute2DCoords respecting coords from molfile

2013-08-28 Thread Greg Landrum

Hi Michal, On Wed, Aug 28, 2013 at 1:16 PM, Michał Nowotka mmm...@gmail.com wrote: Imagine this scenario: I read random molfile and I want to produce an image of it: 1. If the molfile already contains coordinates, use them 2. If the molfile coordinates are all zeros, compute them I

Re: [Rdkit-discuss] how to make Compute2DCoords respecting coords from molfile

2013-08-28 Thread Michał Nowotka

Thanks Greg, can you explain what is GetConformer? In [3]: m = Chem.MolFromSmiles('Cc1c1') In [4]: CoordsAreAllZero(m) --- ValueErrorTraceback (most recent call last)