[Ambit-users] IMOLECULE

[Yannick .D. <y.d...@gm...>]

Hello,

First off, I would like to wish everyone a happy new year.

I would like to know if there is a version of Ambit which is compatible to
CDK 1.5.8. I have been using the smarts helper to generate molecules from
smiles, as in:

IAtomContainer molecule = SmartsHelper.getMoleculeFromSmiles(smiles);

However, in the recent versions of CDK (1.5.x), IMolecule seems to have
disappeared. The error message I get is "The method
getMoleculeFromSmiles(String) from the type SmartsHelper refers to the
missing type  IMolecule".
And the following link shows that IMolecule is now missing:
http://cdk.github.io/cdk/1.5/docs/api/

Could you pleae help me to deal with it? We are working with the recent
versions of CDK because there are some functions and tools that we need.

Regards,

Yannick