Addition of custom score components/functions

[Tenchberry]

Hello there,

I'm currently running REINVENT for molecular idea generation towards a number of desired properties (improved solubility etc). I wanted to ask if there is any capacity for a user to build/introduce custom scoring components to use in the runs?

[halx]

Hi again,

yes, you can. There are 2 ways: one is described at the end of the README and the second method is to use the ExternalProcess component. In either case you would need to code this up yourself. In case you need access to a web service you may want to look into the generic REST component.

Hope that gets you started,
Hannes.

[Tenchberry]

Hi Hannes,

Thanks for the quick response on this. I'll have a go at adding in a custom scoring component as specified in the README in that case.

[halx]

Many thanks. BTW, did the GraphINVENT issue go somewhere for you? Is it of use to you?