sapiopycommons 2024.8.28a313__py3-none-any.whl → 2024.8.28a314__py3-none-any.whl

sapiopycommons/multimodal/multimodal.py

@@ -0,0 +1,146 @@
+# Multimodal registration client
+from __future__ import annotations
+
+import io
+from weakref import WeakValueDictionary
+
+from databind.json import dumps, loads
+from sapiopylib.rest.User import SapioUser
+
+from sapiopycommons.general.exceptions import SapioException
+from sapiopycommons.multimodal.multimodal_data import *
+
+
+class MultiModalManager:
+    _user: SapioUser
+
+    __instances: WeakValueDictionary[SapioUser, MultiModalManager] = WeakValueDictionary()
+    __initialized: bool
+
+    def __new__(cls, user: SapioUser):
+        """
+        Observes singleton pattern per record model manager object.
+
+        :param user: The user that will make the webservice request to the application.
+        """
+        obj = cls.__instances.get(user)
+        if not obj:
+            obj = object.__new__(cls)
+            obj.__initialized = False
+            cls.__instances[user] = obj
+        return obj
+
+    def __init__(self, user:SapioUser):
+        if self.__initialized:
+            return
+        self._user = user
+        self.__initialized = True
+
+    def load_image_data(self, request: ImageDataRequestPojo) -> list[str]:
+        """
+        Loading of image data of a compound or a reaction in Sapio's unified drawing format.
+        :param request:
+        :return:
+        """
+        payload = dumps(request, ImageDataRequestPojo)
+        response = self._user.plugin_post("chemistry/request_image_data",
+                                          payload=payload, is_payload_plain_text=True)
+        self._user.raise_for_status(response)
+        return response.json()
+
+    def load_compounds(self, request: CompoundLoadRequestPojo):
+        """
+        Load compounds from the provided data here.
+        The compounds will not be registered but returned to you "the script".
+        To complete registration, you need to call register_compounds method after obtaining result.
+        """
+        payload = dumps(request, CompoundLoadRequestPojo)
+        response = self._user.plugin_post("chemistry/load",
+                                          payload=payload, is_payload_plain_text=True)
+        self._user.raise_for_status(response)
+        return loads(response.text, PyMoleculeLoaderResult)
+
+    def register_compounds(self, request: ChemRegisterRequestPojo) -> ChemCompleteImportPojo:
+        """
+        Register the filled compounds that are previously loaded via load_compounds operation.
+        """
+        payload = dumps(request, ChemRegisterRequestPojo)
+        response = self._user.plugin_post("chemistry/register",
+                                          payload=payload, is_payload_plain_text=True)
+        self._user.raise_for_status(response)
+        return loads(response.text, ChemCompleteImportPojo)
+
+    def load_reactions(self, reaction_str: str) -> PyIndigoReactionPojo:
+        """
+        Load a reaction and return the loaded reaction result.
+        :param reaction_str: A reaction string, in format of mrv, rxn, or smiles.
+        """
+        response = self._user.plugin_post("chemistry/reaction/load",
+                                          payload=reaction_str, is_payload_plain_text=True)
+        self._user.raise_for_status(response)
+        return loads(response.text, PyIndigoReactionPojo)
+
+    def register_reactions(self, reaction_str: str) -> DataRecord:
+        """
+        Register a single reaction provided.
+        Note: if the rxn has already specified a 2D coordinate, it may not be recomputed when generating record image.
+        :param reaction_str: The rxn of a reaction.
+        :return: The registered data record. This can be a record that already exists or new.
+        """
+        response = self._user.plugin_post("chemistry/reaction/register",
+                                          payload=reaction_str, is_payload_plain_text=True)
+        self._user.raise_for_status(response)
+        return loads(response.text, DataRecord)
+
+    def search_structures(self, request: ChemSearchRequestPojo) -> ChemSearchResponsePojo:
+        """
+        Perform structure search against the Sapio registries.
+        An error can be thrown as exception if search is structurally invalid.
+        :param request: The request object containing the detailed context of this search.
+        :return: The response object of the result.
+        """
+        payload = dumps(request, ChemSearchRequestPojo)
+        response = self._user.plugin_post("chemistry/search",
+                                          payload=payload, is_payload_plain_text=True)
+        self._user.raise_for_status(response)
+        return loads(response.text, ChemSearchResponsePojo)
+
+    def run_multi_sequence_alignment(self, request: MultiSequenceAlignmentRequestPojo) -> list[MultiSequenceAlignmentSeqPojo]:
+        """
+        Run a multi-sequence alignment using the specified tool and strategy.
+        :param request: The request object containing the sequences and alignment parameters. The parameters inside it can be the pojo dict of one of the options.
+        :return: The result of the multi-sequence alignment.
+        """
+        payload = dumps(request, MultiSequenceAlignmentRequestPojo)
+        response = self._user.plugin_post("bio/multisequencealignment",
+                                          payload=payload, is_payload_plain_text=True)
+        self._user.raise_for_status(response)
+        return loads(response.text, list[MultiSequenceAlignmentSeqPojo])
+
+    def register_bio(self, request: BioFileRegistrationRequest) -> BioFileRegistrationResponse:
+        """
+        Register to bioregistry of a file.
+        """
+        payload = dumps(request, BioFileRegistrationRequest)
+        response = self._user.plugin_post("bio/register/file", payload=payload, is_payload_plain_text=True)
+        self._user.raise_for_status(response)
+        return loads(response.text, BioFileRegistrationResponse)
+
+    def export_to_sdf(self, request: ChemExportSDFRequest) -> str:
+        """
+        Export the SDF files
+        :param request: The request for exporting SDF file.
+        :return: the SDF plain text data.
+        """
+        payload = dumps(request, ChemExportSDFRequest)
+        response = self._user.plugin_post("chemistry/export_sdf", payload=payload, is_payload_plain_text=True)
+        self._user.raise_for_status(response)
+        gzip_base64: str = response.text
+        if not gzip_base64:
+            raise SapioException("Returning data from server is blank for export SDF.")
+        decoded_bytes = base64.b64decode(gzip_base64)
+        with io.BytesIO(decoded_bytes) as bytes_io:
+            import gzip
+            with gzip.GzipFile(fileobj=bytes_io, mode='rb') as f:
+                ret: str = f.read().decode()
+                return ret

sapiopycommons/multimodal/multimodal_data.py

@@ -0,0 +1,487 @@
+# 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
+from sapiopylib.rest.pojo.DataRecord import DataRecord
+
+
+@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
+
+
+@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]
+    compoundList: list[PyCompound]
+    errorList: list[ChemLoadingError]
+
+
+@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
+
+
+@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