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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