Convert sdf file to SMILES (at a certain pH)

Hello everyone,

first, excuse me for my bad english.

Like i said in the subject i need help to convert a sdf file into a SMILES file at pH 7.
I used molconvert application but after many research in documentation and forum i did not find an option to control or specifie the pH.
Did the convert is with default pH or molconvert don't take care about pH ?

How can i do ?

 

Thanks a lot for your reply.

Boezio B.

Hi,

Molconvert does not perform any calculation just converts from a (binary or textual) representation to another. Therefore it does not take PH into consideration but keeps every aspect of the molecule (defined in the sd file) the same in the smiles representation.

Regards,
Domi

Hi,

Ok thank you very much.

I see that chemaxon has a "standardizer" application.

I consider to use the "neutralize" fonction. I'll try.

Thank you.

 

Regards,

Baptiste