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.