Re: [Rdkit-discuss] SmilesWriter doesn't always produce id

2015-04-22 Thread Michał Nowotka
Thank you very much! On Wed, Apr 22, 2015 at 5:41 AM, Greg Landrum greg.land...@gmail.com wrote: Got it. The problem is now fixed. Thanks for reporting it! -greg On Tue, Apr 21, 2015 at 5:33 PM, Michał Nowotka mmm...@gmail.com wrote: Hi Greg, I would expect to have: SMILES Name

Re: [Rdkit-discuss] SmilesWriter doesn't always produce id

2015-04-21 Thread Greg Landrum
Michal, What do you expect to get for the molecule from the CTAB? In the example below, it does not have anything in the first line, which is the one that's used to populate the _Name attribute. -greg On Tue, Apr 21, 2015 at 4:32 PM, Michał Nowotka mmm...@gmail.com wrote: Hi, Imagine I

Re: [Rdkit-discuss] SmilesWriter doesn't always produce id

2015-04-21 Thread Michał Nowotka
Hi Greg, I would expect to have: SMILES Name c1c1 0 instead of SMILES Name c1c1 Note, that for SMILES there is also no place to specify a name but if I create a mol object from SMILES I will get the desired output. On Tue, Apr 21, 2015 at 4:20 PM, Greg Landrum greg.land...@gmail.com