Volume 2 Chapter 2 2D-Constrain Sub-menu NUMBERS

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SAME-RESIDUE is used only when the search fragment consists of more than one sub-fragment which must be different from each other or when you have used NUMBER-OF-FRAGS to require multiple occurrences of your fragment.

It is used to specify that all the sub-fragments must occur in the same residue for a hit to be registered.


Ex. 1 Suppose we have built the fragment (i) - see below.

Note also that if you change your mind and do not wish to use the SAME-RESIDUE constraint, then simply re-selecting the SAME-RESIDUE command will deactivate it - the red box around the command vanishes.

Ex. 2 Suppose we have constructed the fragment (i) - see below. It contains two residues - the carboxylic acid group and the nitro group.


Suppose we wish to find compounds where these 2 groups occur in different residues.

The procedure would be as follows:

Having built the fragment (i)

A search of the type TI .NOT. T2 will produce the desired hits eg. (ii) but not (iii).



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Volume 2 Chapter 2 2D-Constrain Sub-menu SIMIL.