Markush enumeration with two repeating units

User a0e3eb3dd1

20-09-2015 19:34:02

Hello!


Let's assume, I have a Markush NH2-(CH2)[0-2]-NH-(CH2)[0-2]-OH. Is it possible to enumerate all structures under restriction that sum of both repeating units will be equal to 2? If yes, how to achieve this?


For example. NH2-CH2-CH2-NH-OH and NH2-CH2-NH-CH2-OH are valid structures and NH2-CH2-CH2-NH-CH2-OH is invalid.


Of course I can write a script for postprocessing and filter out invalid structures, but for more complex markushes it will be quite difficult.


Pavel.

ChemAxon 044c6721bc

21-09-2015 08:10:51

Hi Pavel,


Sorry, this feature is not supported. If you need help in the post processing script, don't hesitate to ask us.


Janos

User a0e3eb3dd1

21-09-2015 08:25:51

Hi Janos!


Thank you for the answer and a help proposal! I think this time I'll do it by myself. :) You may consider to include such a feature in future versions of your product.


Pavel.

ChemAxon 044c6721bc

21-09-2015 08:30:08

Hi Pavel,


Thanks, we'll consider it.


Janos