Re: [Cdk-user] 'neutralizing' a molecule

In general you shouldn't use InChI for storing (i.e. reading structures) it's unfortunate they made it possible. It is an identifier != exchange format, see Talk form Steve , Slide 8. That being said you can strip the salts and push it back

Re: [Cdk-user] 'neutralizing' a molecule

Indeed - thanks. This was actually asked by a user of the rcdk package who is dealing with InChI's. The Java code you linked to is handy - what license is it available under? if feasible, I'd like to include it in the rcdk package On Fri, Feb 17, 2017 at 5:38 PM, John Mayfield

[Cdk-user] 'neutralizing' a molecule

Hi, I have a situtation where I start from an InChI for a molecule in salt form, and after stripping the salt, I would like to obtain the neutral form. An example is starting from