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,
