Hi Jan,
First of all, please note, that in my message you are citing I'm
referring to the same document you are suggesting me to read.
Secondly, after reading my message carefully, you will probably find
out that '4' value in my question refers to the 'bond stereo'
property, not 'bond type'.
On Fri, Aug 22, 2014 at 1:32 PM, Jan Holst Jensen <j...@biochemfusion.com>
wrote:
> On 2014-08-22 10:38, Michał Nowotka wrote:
>
> A question I have is why you want to access the bond wedging.
>
> This is very good question so I will begin with answering this. I'm
> writing a module, which converts *mrv files to molfiles, both ways. In
> my case, the original mrv file looks like this:
>
> [...] and down so '1' and '6' ('W' and 'H' in marvin terms). So what about
> other values which this field can have, If for example I have this
> molfile:
>
> [...] So 4 instead of 1, how I will get this information from RDKit?
>
>
> Hi Michal,
>
> If you don't already have it you should grab a copy of the molfile
> specification, ctfile.pdf - you can get it here:
>
> https://community.accelrys.com/docs/DOC-3451
>
> Valid values for bond type are:
>
> bond type
>
> 1 = Single, 2 = Double,
> 3 = Triple, 4 = Aromatic,
> 5 = Single or Double,
> 6 = Single or Aromatic,
> 7 = Double or Aromatic, 8 = Any
>
> [Query] Values 4 through 8
> are for SSS queries only.
>
>
> So a 4 is a query bond feature. I don't know the corresponding RDKit
> property, but I would expect it to be query-related.
>
> Cheers
> -- Jan
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