On 2 March 2010 11:23, Greg Landrum greg.land...@gmail.com wrote:
Dear Noel,
Thanks for the repost; this helps.
My 2 cents are below.
On Tue, Mar 2, 2010 at 11:34 AM, Noel O'Boyle baoille...@gmail.com wrote:
On 2 March 2010 09:40, Peter Murray-Rust pm...@cam.ac.uk wrote:
Thanks,
This is
Noel O'Boyle wrote:
Are some of the wedge/hash bonds in typical MOL files unrelated to
stereochemistry? That is, are some purely for depiction? If I knew
this for sure, I would not retain the wedge/hash bond designations in
the input but just work them out from the perceived stereo.
YES.
On Wed, Mar 3, 2010 at 4:00 PM, Noel O'Boyle baoille...@gmail.com wrote:
On 3 March 2010 14:48, Craig James craig_ja...@emolecules.com wrote:
Noel O'Boyle wrote:
Are some of the wedge/hash bonds in typical MOL files unrelated to
stereochemistry? That is, are some purely for depiction? If I
Thanks,
This is a useful initiative
On Tue, Mar 2, 2010 at 9:14 AM, Noel O'Boyle baoille...@gmail.com wrote:
(Reposted from my blog following Greg's suggestion )
Hello all,
Right now, I'm adding stereo (i.e. double bond stereochemistry, and
chirality) to the MDL Mol format in OpenBabel.
On 2 March 2010 09:40, Peter Murray-Rust pm...@cam.ac.uk wrote:
Thanks,
This is a useful initiative
On Tue, Mar 2, 2010 at 9:14 AM, Noel O'Boyle baoille...@gmail.com wrote:
(Reposted from my blog following Greg's suggestion )
Hello all,
Right now, I'm adding stereo (i.e. double bond
On 2 March 2010 11:23, Greg Landrum greg.land...@gmail.com wrote:
Dear Noel,
Thanks for the repost; this helps.
My 2 cents are below.
On Tue, Mar 2, 2010 at 11:34 AM, Noel O'Boyle baoille...@gmail.com wrote:
On 2 March 2010 09:40, Peter Murray-Rust pm...@cam.ac.uk wrote:
Thanks,
This is
