schrodinger.protein.helm.determine_pdb_hashes module

schrodinger.protein.helm.determine_pdb_hashes.get_bond_code(order: BondType) → str

Convert bond order into a single character code for hashing. Note that we’re ignoring ZERO and DATIVE bonds, so we don’t need to worry about them.

schrodinger.protein.helm.determine_pdb_hashes.mixed_sort(item: tuple[Union[int, str], int]) → int

Helper function to convert key items into a sortable values of the same type.

schrodinger.protein.helm.determine_pdb_hashes.get_simplified_mol(st: Structure, neutralize=False) → Mol

Convert the Schrodinger Structure to a RDKit Mol, and prepare it for generating the extra info we will include in the DB.

# We want to calculate the hash on a RDKit mol, since that’s # what’s we’re going to see later on. Also, we need to make the input as flexible as possible to adapt to what we might see further on (aromatic bonds, no ZOBs, etc).

schrodinger.protein.helm.determine_pdb_hashes.calculate_simple_hash(m: Mol) → str

Generate a simple hash string for a structure based on atom and bond counts.