Alex Izvorski fb50d37665 Fix formal charge reading from pdb files; store formal charges in topology (#4630) ...

* fix formal charge reading and writing in pdb files; store formal charge in topology

* use formalCharge in public api

* permissive reading

* fix writing

* fix

* add test for formal charges

---------

Co-authored-by: Alex Izvorski <alex@genesistherapeutics.ai>

2024-09-02 07:53:58 -07:00

7.3 KiB

Raw Permalink Blame History

View Raw