...@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
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
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
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