Skip to content

Be stricter on the protein residue check #31

@IAlibay

Description

@IAlibay

Currently the code will throw a warning if it finds any non-protein atoms in the residue selection. However the "protein residue" definition in MDA is quite loose, my understanding is that propka only really accepts these:

https://github.com/jensengroup/propka/blob/831e7380689b05892645012766671e2df8a644d8/propka/lib.py#L20-L23

What would we think about making the check more stringent so that if it finds anything not in that dictionary it throws a warning to telling users to consider renaming residues to their standard value if necessary?

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