On Wed, Mar 3, 2010 at 4:00 PM, Noel O'Boyle wrote:
> On 3 March 2010 14:48, Craig James 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 knew
>>> this for sure, I would not r
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 3 March 2010 14:48, Craig James 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 knew
>> this for sure, I would not retain the wedge/hash bond designations in
>> the input but j
On Wed, Mar 3, 2010 at 9:29 AM, Noel O'Boyle wrote:
> On 2 March 2010 11:23, Greg Landrum 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 d
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
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,
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 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
>>
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
(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
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