Saving the other fields of smiles file in Structure Checker

Hi,

I wonder if you run a smiles file with ids through Structure Checker there is a way to keep the ids in the result smiles file? Since the process may change the smiles it is not obvious to identify them after the process.

 

Thanks, Péter

We are just working on a solution that will allow you to keep all fields of the input in the SMILES output. It will be a general solution, not just for Structure Checker.

Thanks. Do you have any timeline when this will be implemented? Maybe in 5.5?

Another question related to Checker. Is there way to implent a custom filter or to modify an existing one? E.g.: Having a different list of rare elements.

 

Péter 

Hi Peter,

It will not be ready in 5.5. Only the next release will contain this feature.

Hi Peter,

The next version will be a minor one, hopefully 5.5.1, so it will not take long. :)

Regarding custom structure checkers:

- Yes, you can create your own checker by using the API, it is an extensible framework. See the example in the tutorial link here (implementing noble gas checker):
http://www.chemaxon.com/marvin/help/developer/checker.html

- A new checker action called "Substructure Checker" is coming in 5.5 allowing you to create new checkers based on SMARTS queries. Further improvements of this checker (i.e. transform based fixer) will appear in the upcoming releases.

- You cannot modify existing checkers, but we are happy to improve any of them.