Re: [Rdkit-discuss] incorrect stereochemistry

2012-10-25 Thread Greg Landrum
Dear TJ, On Fri, Oct 26, 2012 at 12:10 AM, TJ O'Donnell wrote: > > In a recent list of about 100,000 smiles, I ran into 512 that caused > some problems. > Basically, the stereochemistry of the canonicalized (isomericSmiles=True) > smiles > gets reversed. I saw some discussion of this topic a wh

[Rdkit-discuss] incorrect stereochemistry

2012-10-25 Thread TJ O'Donnell
Hi All In a recent list of about 100,000 smiles, I ran into 512 that caused some problems. Basically, the stereochemistry of the canonicalized (isomericSmiles=True) smiles gets reversed. I saw some discussion of this topic a while back, but it seems it had not been resolved. [15:07:50] Warning: r

Re: [Rdkit-discuss] no module named rdGeometry in new install?

2012-10-25 Thread hari jayaram
Hello Greg, Thank you for your email. After reading it I continued trying various workarounds. I could unzip and grep as you had done and seen that the archive contained the file. I tried unzipping it , using 7-zip , windows "Extract All files" option..no matter what I did ..the file never showed