Insertion problem, different structure after insertion

Greetings,

We're having problem with jc_insert inserting different structure in the database, we're using it with php OCI8, you can find an example in the doc file attached.

Many thanks.

Hi,

I'm not sure what you mean, but the before and after structures have the same stereo configuration in both example cases. (The R ans S configurations didn't changed).  Or have I misunderstood your question?

 

Best regards,

Krisztina

actually the structure lost it's R and S for asymetrique C and UP and DOWN links are not respected.

Hi,

I think the question is more general than the particular way of depiction of stereo configurations.

jc_insert should not modify thre input structure in any way (including coordinates, etc), as it stores the input string exactly as it is in the cd_structure column, it is hte same character by character !

So I suspect that  

- you have found a smilar structure in the database (e.g. with duplicate search) and mistake it for the original

or

- you either perform some manipulation on the strucure (e.g. 2D cleaning, converting to SMILES), or you do not obtain it from the cd_structure column - or both.

Please could you verify it is the same structure ? (e.g inserting intlo empty table )

Also, could you make sure that you are looking at the unmanipluated content of the cd_structure column ?

Best regards,

Szilard

 

 

Visulalization of R and S labels is a display setting question of MarvinSketch or MarvinView (View -> Stereo -> R/S labels). From stereo chemical point of view the above two structures are the same (irrespective of the virtually non-adequate Up and Down bonds).

Best regards,

Krisztina

Thanks we confirm your explination.