tautomerism option and mesomers

Hi Alex!

We solved finally the problem!

I would like to ask you something.... Prior to use the tautomerism option, it would be better to use the "tranform" option in order to have one mesomer of the different functional groups? Could I use it together? When they are used at the same time, which one is used first?

Thanks a lot for your help,

marta

 

 

HI Marta,

Glad to hear this. Regarding the second topic I moved the post to the Standardizer section of the Forum, someone will be along soon to comment.

Cheers/Alex

martapin wrote:

I would like to ask you something.... Prior to use the tautomerism option, it would be better to use the "tranform" option in order to have one mesomer of the different functional groups? Could I use it together? When they are used at the same time, which one is used first?

They can be used together. The order of the actions is important, they will be used in order they are defined in the configuration file/string.

It's better to use the transform action to convert the different representations of a functional group to the same mesomeric form. If you want to use the "tautomerize" or the "mesomerize" action too, than use the transform actions after tautomerize/mesomerize.

Zsolt