Convert CML to SMIRKS

Hi,

I would like to know if it's still somehow possible to convert CML files to SMIRKS strings via the MolConverter.

I found a lot of contradictory forum posts on this topic, but unfortunately I need SMIRKS to use them with another program.

Thanks,

Sabine

Hi Sabine,

I've moved the topic to the appropriate forum.

My colleagues will respond soon.

Regards,

Peter

Hi Sabine,

You can convert CML files containing reactions to SMIRKS, if you convert it to SMARTS using for example molconvert.
The comand

molconvert smarts your_file_name.cml

will do that.

 

Best Regards,
Peter

Hi Peter,

Thanks for your reply, but do SMARTS equal SMIRKS? Because I was informed that SMARTS contain less information than SMIRKS and the database needs this information.

 

@Peter: Thank you, I didn't know I posted at the wrong forum.

 

Regards,

Sabine

 

Ps: It's funny that you're both called Peter =D

What information do think will be lost?

I think we write out every important information to SMARTS.

We need reaction rules for our project, not just reactions. And the rules seem to get lost in SMARTS, while SMIRKS can save reaction patterns.

Can you send us an example CML file on which we can try the conversion and see what type of information are lost and how can it be fixed?

You can send it to core-support _at_ chemaxon.com or, if you want, directly to me pszakacs _at_ chemaxon.com.

Thanks