sapiopycommons 2024.3.19a157__py3-none-any.whl → 2025.1.17a402__py3-none-any.whl

sapiopycommons/multimodal/multimodal_data.py

@@ -0,0 +1,490 @@
+# Includes general Multimodal registration data structures for specific endpoints.
+# Author: yqiao
+import base64
+from enum import Enum
+from typing import Any
+
+from databind.core import ExtraKeys
+from databind.core.dataclasses import dataclass
+
+
+@dataclass
+class PySimpleMoleculePojo:
+    imageSVG: str | None
+    smiles: str
+    molBlock: str
+
+
+@dataclass
+@ExtraKeys()
+class PyMolecule:
+    """
+    Describes a deserialized molecule for Java.
+    """
+    imageSVG: str | None
+    smiles: str
+    clogP: float
+    tpsa: float
+    amw: float
+    exactMass: float
+    numHBondDonors: int
+    numHBondAcceptors: int
+    molFormula: str
+    charge: int
+    molBlock: str
+    inchi: str
+    inchiKey: str
+    stereoisomers: list[PySimpleMoleculePojo] | None
+    normError: str | None
+    desaltError: str | None
+    desaltedList: list[str] | None
+    registrationHash: str | None
+    hasOrGroup: bool
+    CXSMILESHash: str | None
+
+
+@dataclass
+class PyCompound:
+    """
+    class PyCompound
+    """
+
+    # The original substance data.
+    originalMol: PyMolecule  # since May 24, 2023
+
+    # The normalized, desalted abstract compound data.
+    canonicalMol: PyMolecule | None  # since May 24, 2023
+
+    props: dict[str, object] | None
+
+
+class ChemFileType(Enum):
+    CSV = 0
+    SDF = 1
+
+
+class ChemLoadType(Enum):
+    SMILES_LIST = 0
+    INCHI_LIST = 1
+    MOL_BLOCK_LIST = 2
+    SDF_FILE = 3
+
+
+class ChemSearchType(Enum):
+    """
+    All possible chemistry quicksearch types.
+    """
+    COMPOUND_SUBSTRUCTURE = 0
+    COMPOUND_SIMILARITY = 1
+    REACTION_SUBSTRUCTURE = 2
+
+
+@dataclass
+class ChemLoadingError:
+    """
+    Describes a single record of compound loading error, this will be produced by interactive loader of compounds.
+    Attributes:
+        original: The original data that makes up the molecule so user can find it in the file.
+        errorMsg: Why the import has failed. (normalization/desalting/sanitization/kekulize)
+        properties: The additional attributes in the import. (for mols in SDF)
+    """
+    original: str
+    errorMsg: str
+    properties: dict
+
+
+@dataclass
+class PyMoleculeLoaderResult:
+    """
+    The results of a loading operation.
+
+    Attributes:
+        compoundByStr: may be blank if irrelevant. The map of source data string to the compound loaded.
+        compoundList: the compounds successfully loaded.
+        errorList: an error record is added here for each one we failed to load in Sapio.
+    """
+    compoundByStr: dict[str, PyCompound] | None
+    compoundList: list[PyCompound] | None
+    errorList: list[ChemLoadingError] | None
+
+
+@dataclass
+class ChemCompleteImportPojo:
+    # Variables declaration with type hints
+    dataTypeName: str
+    successPartRecordIdList: list[int] | None
+    successSampleRecordIdList: list[int] | None
+    errors: list[ChemLoadingError] | None
+    registeredOriginalParts: list[int]
+    allRegisteredPartsNoDuplicates: list[int]
+    newPartList: list[int]
+    numOldParts: int
+
+
+@dataclass
+class ChemInteractiveRegisterRequestPojo:
+    dataType: str
+    fileType: ChemFileType
+    fileDataEncodedBase64: str | None
+    addingItems: bool
+
+    def __init__(self, data_type: str, file_type: ChemFileType, is_adding_items: bool, file_data: bytes):
+        self.dataType = data_type
+        self.fileType = file_type
+        self.addingItems = is_adding_items
+        self.fileDataEncodedBase64 = base64.b64encode(file_data).decode()
+
+
+@dataclass
+class CompoundLoadRequestPojo:
+    """
+    Describes a load request for the Load Compound Endpoint.
+
+    Attributes:
+        dataType: The data type of records to be registered in Sapio.
+        loadType: The source data's type you are loading.
+        dataList: If the source data is not a file, here you specify a list of string describing molecule for that src.
+        fileDataBase64: If the source data is a file, the file's base64 data content.
+    """
+    dataType: str
+    loadType: ChemLoadType
+    dataList: list[str] | None
+    fileDataBase64: str | None
+
+    def __init__(self, data_type: str, load_type: ChemLoadType, data_list: list[str] | None = None,
+                 file_data: bytes | None = None):
+        self.dataType = data_type
+        self.loadType = load_type
+        if load_type is ChemLoadType.SDF_FILE:
+            self.dataList = None
+            if file_data is None:
+                raise ValueError("The file data must be specify the the load type is of a file type.")
+            self.fileDataBase64 = base64.b64encode(file_data).decode()
+        else:
+            self.dataList = data_list
+            self.fileDataBase64 = None
+
+
+@dataclass
+class ChemRegisterRequestPojo:
+    """
+    Data payload to send to webservice to request registration in RegisterCompoundEndpoint
+
+    Attributes:
+        dataType: The data type of records to be registered in Sapio.
+        registrationList: This list must be of correct data structure suitable for the type. For example, for CompoundPart data type the canonical form must be resolved by earlier call.
+    """
+    dataType: str
+    registrationList: list[PyCompound]
+
+    def __init__(self, data_type: str, registration_list: list[PyCompound]):
+        self.dataType = data_type
+        self.registrationList = registration_list
+
+
+@dataclass
+class ImageDataRequestPojo:
+    """
+    Payload to request in endpoint loading of image data of a compound or a reaction in Sapio's unified drawing format.
+
+    Attributes:
+        dataList: The list of data about the images of the molecules or reactions. This can be SMILES, MOL, or INCHI. SMILES is expected. INCHI can be ambiguous to chrality as well as tautomers.
+        isReaction: true if the underlying data is of RxN format of reaction.
+    """
+    dataList: list[str]
+    reaction: bool
+
+    def __init__(self, data_list: list[str], is_reaction: bool):
+        self.dataList = data_list
+        self.reaction = is_reaction
+
+
+@dataclass
+class PyIndigoReactionPojo:
+    """
+    The result of loading a reaction.
+
+    Attributes:
+        products: products of the reaction.
+        reactants: reactants of the reaction.
+        reactionSmiles: the SMILES representation of this reaction.
+        reactionRxn: the RxN of an arotmized reaction
+        reactionRenderRxn: the RxN of no-automapping, DE-aromotized reaction, with 2D coordinates of atoms computed.
+    """
+    products: list[PyCompound]
+    reactants: list[PyCompound]
+    reactionSmiles: str
+    reactionRxn: str
+    reactionRenderRxn: str
+
+
+@dataclass
+class ChemQuickSearchContextData:
+    """
+    Do not directly make use of this class. The only use for this class is to pass in the "next page"
+    produced by the endpoint.
+
+    When obtaining the first page, this parameter argument should not be passed at all (not created with default values).
+    """
+    previousPageSearchAfterJsonStack: list[str] | None
+    nextPageSearchAfter: str | None
+    pitId: str | None
+    query: str | None
+    joinSapioPartType: str | None
+    simUpperLimit: float | None
+
+
+@dataclass
+class ChemSearchRequestPojo:
+    """
+    Payload to send to endpoint to request a chemical search in Sapio.
+    This can be a substructure search or similarity search.
+
+    Attributes:
+        searchStr: The search string of SMILES or SMARTS you are searching
+        searchType: The type of search you are doing.
+        joinMethod: The registry you are using to join with Sapio record. This is not relevant for reactions.
+        contextData: The context data of the current page passed to you by result of previous page. If this is the first page you are querying, leave this as None.
+        simSearchUpperLimit: similarity search upper limit, between 0.0 to 1.0, valid only to similarity searches.
+    """
+    searchStr: str
+    searchType: ChemSearchType
+    joinSapioType: str | None
+    contextData: ChemQuickSearchContextData | None
+    simSearchUpperLimit: float | None
+
+    def __init__(self, search_str: str, search_type: ChemSearchType, join_sapio_type: str | None = None,
+                 context_data: ChemQuickSearchContextData | None = None, sim_search_upper: float | None = None):
+        self.searchStr = search_str
+        self.searchType = search_type
+        self.joinSapioType = join_sapio_type
+        self.contextData = context_data
+        self.simSearchUpperLimit = sim_search_upper
+
+
+@dataclass
+class ChemSearchResponsePojo:
+    """
+    A response object of a chemistry quick search.
+    NOTE: It's possible to have next page while the current records list is blank (although without additional query conditions, this should be rare).
+
+    Attributes:
+         recordsOfPage: The records returned in this page.
+         nextPageAvailable: Whether there is still a next page to query. If this is filled, then the context to query next page is on nextPageContext.
+
+    """
+    recordIdListOfPage: list[int]
+    nextPageAvailable: bool
+    nextPageContext: ChemQuickSearchContextData
+
+
+class MAFFTStrategy(Enum):
+    """
+    Select one of the strategies for MAFFT multi sequence alignment.
+    """
+    # Accuracy-Orientated options
+    L_INS_i = 0
+    G_INS_i = 1
+    E_INS_i = 2
+    # Speed-Orientated options
+    AUTO = 3
+    FFT_NS_i = 4
+    FFT_NS_2 = 5
+    FFT_NS_1 = 6
+    NW_NS_i = 7
+    NW_NS_2 = 8
+    NW_NS_PartTree_1 = 9
+
+
+class MultiSequenceAlignmentTool(Enum):
+    MAFFT = 0
+
+
+class MultiSeqAlignemntSeqType(Enum):
+    nucleic = 0
+    amino = 1
+
+
+@dataclass
+class MultiSequenceAlignmentSeqPojo:
+    seqId: str
+    seqString: str | None
+    hyphSeqString: str | None
+
+    @staticmethod
+    def create(id: str, seq: str):
+        ret = MultiSequenceAlignmentSeqPojo(seqId=id, seqString=seq, hyphSeqString=None)
+        return ret
+
+
+class MAFFTRunOptions:
+    strategy: MAFFTStrategy
+    noScore: bool
+    op: float
+    lop: float
+    lep: float
+    lexp: float
+    LOP: float
+    LEXP: float
+    fmodel: bool
+
+    def __init__(self, strategy: MAFFTStrategy = MAFFTStrategy.AUTO, noScore: bool = True,
+                 op: float = 1.53, lop: float = -2.0, lep: float = 0.1, lexp: float = -0.1,
+                 LOP: float = -6.0, LEXP: float = 0.00, fmodel: bool = False):
+        self.strategy = strategy
+        self.noScore = noScore
+        self.op = op
+        self.lop = lop
+        self.lep = lep
+        self.lexp = lexp
+        self.LOP = LOP
+        self.LEXP = LEXP
+        self.fmodel = fmodel
+
+    def to_json(self) -> dict[str, Any]:
+        return {
+            "strategy": self.strategy.name,
+            "noScore": self.noScore,
+            "op": self.op,
+            "lop": self.lop,
+            "lep": self.lep,
+            "lexp": self.lexp,
+            "LOP": self.LOP,
+            "LEXP": self.LEXP,
+            "fmodel": self.fmodel
+        }
+
+
+class ClustalOOptions:
+    dealign: bool
+    numCombinedIterations: int | None
+    numGuideTreeIterations: int | None
+    numHMMIterations: int | None
+
+    def __init__(self, dealign: bool = False, numCombinedIterations: int | None = None,
+                 numGuideTreeIterations: int | None = None, numHMMIterations: int | None = None):
+        self.dealign = dealign
+        self.numCombinedIterations = numCombinedIterations
+        self.numGuideTreeIterations = numGuideTreeIterations
+        self.numHMMIterations = numHMMIterations
+
+    def to_json(self) -> dict[str, Any]:
+        return {
+            "dealign": self.dealign,
+            "numCombinedIterations": self.numCombinedIterations,
+            "numGuideTreeIterations": self.numGuideTreeIterations,
+            "numHMMIterations": self.numHMMIterations
+        }
+
+
+class KAlignOptions:
+    gapOpenPenalty: float | None
+    gapExtensionPenalty: float | None
+    terminalGapPenalty: float | None
+
+    def __init__(self, gapOpenPenalty: float | None = None, gapExtensionPenalty: float | None = None,
+                 terminalGapPenalty: float | None = None):
+        self.gapOpenPenalty = gapOpenPenalty
+        self.gapExtensionPenalty = gapExtensionPenalty
+        self.terminalGapPenalty = terminalGapPenalty
+
+    def to_json(self) -> dict[str, Any]:
+        return {
+            "gapOpenPenalty": self.gapOpenPenalty,
+            "gapExtensionPenalty": self.gapExtensionPenalty,
+            "terminalGapPenalty": self.terminalGapPenalty
+        }
+
+
+class MuscleOptions:
+    consiters: int
+    refineiters: int
+
+    def __init__(self, consiters: int = 2, refineiters: int = 100):
+        self.consiters = consiters
+        self.refineiters = refineiters
+
+    def to_json(self) -> dict[str, Any]:
+        return {
+            "consiters": self.consiters,
+            "refineiters": self.refineiters
+        }
+
+
+@dataclass
+class MultiSequenceAlignmentRequestPojo:
+    tool: MultiSequenceAlignmentTool
+    seqType: MultiSeqAlignemntSeqType
+    inputSeqs: list[MultiSequenceAlignmentSeqPojo]
+    parameters: dict[str, Any] | None
+
+    def __init__(self, tool: MultiSequenceAlignmentTool, seq_type: MultiSeqAlignemntSeqType,
+                 input_sequences: list[MultiSequenceAlignmentSeqPojo],
+                 parameters: dict[str, Any]):
+        self.tool = tool
+        self.seqType = seq_type
+        self.inputSeqs = input_sequences
+        self.parameters = parameters
+
+
+class BioFileType(Enum):
+    """
+    Different bio registry supported file types.
+    """
+    FASTA = 0
+    GENBANK = 1
+    PDB = 2
+    CIF = 3
+
+
+@dataclass
+class BioFileRegistrationRequest:
+    """
+    A request object for a single bio-registration request on parts.
+    """
+    dataTypeName: str
+    fileType: BioFileType
+    prefilledFieldMapList: list[dict[str, Any]] | None
+    overwriteExisting: bool
+    fileContent: str
+
+    def __init__(self, data_type_name: str, file_type: BioFileType, file_content: str,
+                 prefilled_field_map_list: list[dict[str, Any]] | None = None, overwrite: bool = False):
+        self.dataTypeName = data_type_name
+        self.fileType = file_type
+        self.fileContent = file_content
+        self.prefilledFieldMapList = prefilled_field_map_list
+        self.overwriteExisting = overwrite
+
+
+@dataclass
+class BioFileRegistrationResponse:
+    """
+    A response object for a single bio-registration request on parts.
+    """
+    newRecordIdList: list[int]
+    oldRecordIdList: list[int]
+
+
+@dataclass
+class ChemExportSDFRequest:
+    """
+    A request to export SDF data from Sapio to Python REST client.
+    """
+    partDataTypeName: str
+    partRecordIdList: list[int]
+
+    forceV3000: bool
+    fieldNameList: list[str] | None
+    assayNameList: list[str] | None
+    additionalPropertiesByRecordId: dict[int, dict[str, Any]] | None
+
+    def __init__(self, partDataTypeName: str, partRecordIdList: list[int], forceV3000: bool = True,
+                 fieldNameList: list[str] | None = None, assayNameList: list[str] | None = None,
+                 additionalPropertiesByRecordId: dict[int, dict[str, Any]] | None = None):
+        self.partDataTypeName = partDataTypeName
+        self.partRecordIdList = partRecordIdList
+        self.forceV3000 = forceV3000
+        self.fieldNameList = fieldNameList
+        self.assayNameList = assayNameList
+        self.additionalPropertiesByRecordId = additionalPropertiesByRecordId