You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Allowed RDKit to read PDBs only when combined with a valid smiles string, this adds a new classmethod from_pdb.
This introduces new functionality for `are_isomorphic` function which now can return an atom_mapping and can match based on user criteria.
This will be useful to refactor `Topology.from_openmm`.
hill_formula implemented
to_qcshema implemented
from mapped_smiles implemented with internal atom ordering remapping.
from qcshema started from cmiles only using an instance.
0 commit comments