Hi Michal, Apologies.
Cheers -- Jan On 2014-08-22 14:43, Michał Nowotka wrote: > 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 <[email protected]> > 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 ------------------------------------------------------------------------------ Slashdot TV. Video for Nerds. Stuff that matters. http://tv.slashdot.org/ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
