(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 parity
Thanks,
This is a useful initiative
On Tue, Mar 2, 2010 at 9:14 AM, Noel O'Boyle 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. There are three p
On 2 March 2010 09:40, Peter Murray-Rust wrote:
> Thanks,
> This is a useful initiative
>
> On Tue, Mar 2, 2010 at 9:14 AM, Noel O'Boyle wrote:
>>
>> (Reposted from my blog following Greg's suggestion )
>>
>> Hello all,
>>
>> Right now, I'm adding stereo (i.e. double bond stereochemistry, and
>>
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 wrote:
> On 2 March 2010 09:40, Peter Murray-Rust wrote:
>> Thanks,
>> This is a useful initiative
>>
>> On Tue, Mar 2, 2010 at 9:14 AM, Noel O'Boyle wrote:
>>>
>>> (Reposted from
On 2 March 2010 11:23, Greg Landrum 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 wrote:
>> On 2 March 2010 09:40, Peter Murray-Rust wrote:
>>> Thanks,
>>> This is a useful initiative
>>>
>>> On Tue, Mar 2,
On Mar 2, 2010, at 6:46 AM, Noel O'Boyle wrote:
>> nasty stuff... better to avoid stereochem in 0D files.
>
> That's great Greg - you've obviously a lot of experience with this.
> Will do as you suggest across the board. At least we will have two
> toolkits behaving the same. I'll write up the s
