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
(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. There are three places
where stereochemical information can be stored in these files: the
coordinates, the atom
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
