Re: [Rdkit-discuss] Molecule objects conformation

2015-03-31 Thread Soren Wacker
...@gmail.com] Sent: Monday, March 30, 2015 10:00 PM To: Soren Wacker Cc: RDKit Discuss Subject: Re: [Rdkit-discuss] Molecule objects conformation Hi Soren, On Mon, Mar 30, 2015 at 11:37 PM, Soren Wacker swac...@ucalgary.camailto:swac...@ucalgary.ca wrote: I am wondering how RDKit handles molecule

[Rdkit-discuss] Molecule objects conformation

2015-03-30 Thread Soren Wacker
Hi, I am wondering how RDKit handles molecule conformations and stereo-isomers. E.G. when I generate a chiral molecule from a smiles string, where chirality is not explicated. Does RDKit generate a random conformation, or no specific conformation in the first place? kind regards Soren

Re: [Rdkit-discuss] Molecule objects conformation

2015-03-30 Thread Greg Landrum
Hi Soren, On Mon, Mar 30, 2015 at 11:37 PM, Soren Wacker swac...@ucalgary.ca wrote: I am wondering how RDKit handles molecule conformations and stereo-isomers. E.G. when I generate a chiral molecule from a smiles string, where chirality is not explicated. Does RDKit generate a random