polymerist.polymers.smidgelib
Utilities for parsing, validating, and translating SMILES-like Monomer Interconnectivity and Degree Graph Encoding (SMIDGE) string
Submodules
Attributes
Classes
Encapsulated information about an intermonomer bond in a monomer graph |
Package Contents
- polymerist.polymers.smidgelib.BOND_PRIMITIVES_FOR_REGEX = '[~\\-=#$:]'
- polymerist.polymers.smidgelib.BOND_TOKEN_RE
- class polymerist.polymers.smidgelib.MonomerGraphBondInfo[source]
Encapsulated information about an intermonomer bond in a monomer graph
- DEFAULT_BONDTYPE: ClassVar[rdkit.Chem.BondType]
- DEFAULT_FLAVOR: ClassVar[int] = 0
- incoming_flavor: int = 0
- bondtype: rdkit.Chem.BondType
- outgoing_flavor: int = 0
- property bond_str: str
SMARTS representation of the current bondtype (defaults to the default symbol if None or invalid bondtype is provided)
- static parse_str_dict(str_dict: dict[str, str]) dict[str, str | rdkit.Chem.BondType | None][source]
Parse string-valued dict into dict of correct types and NoneType defaults for empty keys
- classmethod from_dict(str_dict: dict[str, str]) MonomerGraphBondInfo[source]
Initialize from dictionary of values, after sanitizing
- classmethod from_match(match: re.Match | None) MonomerGraphBondInfo[source]
Initialize from groupdict of regex Match