Closed j3mdamas closed 2 years ago
Hi João,
Thanks for pointing this out. Will, aim to include this in the next version.
Should also mention that the latest versions (0.0.50) also include changes in ComponentParameters
. The fields model_path
and smiles
are no longer relevant as they are moved to reside within specific_parameters
.
Didnt update the public git repo but you can get it from pip install reinvent-scoring
.
Best,
Atanas
Thanks! So it will be on 0.0.51? Could you let me know so I can update my env file to pick up that version instead when it's available?
Should be there now. Please, also note that the transformation
is now in specific_parameters
under the keyword: transformation
thats where all the transformation related parameters are held.
@patronov thanks a lot! I'll be out of the office, I'll check it when I'm back
I'm currently using 0.0.57 and this is solved. Thanks.
Hi,
@patronov, I'm tagging you as this is a breaking feature for DockStream.
In the latest release on pip and on the source code on master, the reinvent_scoring does not allow the usage of dockstream as a component on Reinvent 3.0 as the class is not imported and enumerated. When adding such a component to a Reinvent 3.0 run, this is the traceback:
This is quickly fixed with this patch:
I can fix it on my deployment, but it's quite cumbersome to start having too many hacks on it. Do you think it is possible to fix it and release a new version of the package?
Thanks in advance, João