search

marrink-lab / vermouth-martinize

Describe and apply transformation on molecular structures and topologies
Apache License 2.0
89 stars 40 forks source link

Residue class #403

Open Tsjerk opened 2 years ago

Tsjerk commented 2 years ago

To streamline the code in places (especially with links) it would be good to have a ResidueID class, that combines the residue number, name and chain, and/or has a reference to the actual molecule. This makes it easy to check for <, >, =, * operations.

fgrunewald commented 2 years ago

I support this even though this is probably a ton of work.