Skip to content

Shared preprocessing for models #23

@sfluegel05

Description

@sfluegel05

SMILES parsing should be offered as a central module to all predictors. This avoids issues such as one model being unable to parse a SMILES that can be parsed by another model. Also, it is more efficient.

We should base the SMILES parsing on libRDChebi to ensure that we can parse the SMILES that ChEBI produces. For an example where standard SMILES parsing fails, see ChEB-AI/chebifier-web#24

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions