User 29ee3e5c50
26-10-2006 19:33:03
I am trying to add coordinates to a molfile and would like to distinguish between cis and trans configurations. Is there any way to specify the desired configuration in the molfile?
User f359e526a1
27-10-2006 06:59:36
Hello, how do you want to alter the structure, using the API or drawing it, etc? Could you give an example of the input and the desired output?
User 29ee3e5c50
22-03-2007 22:06:22
I am using this software to add coordinates to a molfile but at the moment, it is unclear how I can specify the cis or trans aspect of a double bond. I know that if an atom if chiral, I just need to specify whether it has R or S chirality (through even or odd stereo parity in the atom box of the molfile) but I don't know how to do something similar for geometrical isomers.
ChemAxon 25dcd765a3
23-03-2007 10:59:45
In case of molfile, the cis/trans information of the double bond is specified in the coordinates. So if you have a molfile without coordinate info (all coordinate is at 0) then it is impossible to tell wheter a double bond is cis or trans.
(In this case marvin draws wiggly bond to one end of the double bond.)