rowan-python 2.1.11__py3-none-any.whl

rowan/user.py

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+from pydantic import BaseModel
+
+from .utils import api_client
+
+
+class Organization(BaseModel):
+    """
+    A Rowan organization
+
+    :ivar name: The name of the organization.
+    :ivar weekly_credits: The weekly credits of the organization.
+    :ivar credits: The credits of the organization.
+    """
+
+    name: str
+    weekly_credits: float | None = None
+    credits: float | None = None
+
+
+class OrganizationRole(BaseModel):
+    """
+    A Rowan organization role
+
+    :ivar name: The name of the organization role.
+    """
+
+    name: str
+
+
+class SubscriptionPlan(BaseModel):
+    """
+    A Rowan subscription plan
+
+    :ivar name: The name of the subscription plan.
+    """
+
+    name: str
+
+
+class IndividualSubscription(BaseModel):
+    """
+    A Rowan individual subscription
+
+    :ivar subscription_plan: The subscription plan of the individual subscription.
+    """
+
+    subscription_plan: SubscriptionPlan
+
+
+class User(BaseModel):
+    """
+    A Rowan user
+
+    :ivar uuid: The UUID of the user.
+    :ivar username: The username of the user.
+    :ivar email: The email of the user.
+    :ivar firstname: The first name of the user.
+    :ivar lastname: The last name of the user.
+    :ivar weekly_credits: The weekly credits of the user.
+    :ivar credits: The credits of the user.
+    :ivar billing_name: The billing name of the user.
+    :ivar billing_address: The billing address of the user.
+    :ivar credit_balance_warning: The credit balance warning of the user.
+    :ivar organization: The organization of the user.
+    :ivar organization_role: The organization role of the user.
+    :ivar individual_subscription: The individual subscription of the user.
+    """
+
+    uuid: str
+    username: str
+    email: str
+    firstname: str | None = None
+    lastname: str | None = None
+    weekly_credits: float | None = None
+    credits: float | None = None
+    billing_name: str | None = None
+    billing_address: str | None = None
+    credit_balance_warning: float | None = None
+    organization: Organization | None = None
+    organization_role: OrganizationRole | None = None
+    individual_subscription: IndividualSubscription | None = None
+
+    @property
+    def name(self) -> str:
+        return f"{self.firstname or ''} {self.lastname or ''}".strip()
+
+    @property
+    def organization_name(self) -> str | None:
+        return self.organization.name if self.organization else None
+
+    @property
+    def organization_weekly_credits(self) -> float | None:
+        return self.organization.weekly_credits if self.organization else None
+
+    @property
+    def organization_credits(self) -> float | None:
+        return self.organization.credits if self.organization else None
+
+    @property
+    def organization_role_name(self) -> str | None:
+        return self.organization_role.name if self.organization_role else None
+
+    @property
+    def subscription_plan_name(self) -> str | None:
+        return (
+            self.individual_subscription.subscription_plan.name
+            if self.individual_subscription
+            else None
+        )
+
+    def credits_available_string(self) -> str:
+        """
+        Returns a string showing available credits, including organization credits if applicable
+
+        :return: A string showing available credits
+        """
+        individual_credits = f"Weekly Credits: {self.weekly_credits}\nCredits: {self.credits}"
+        if self.organization is not None:
+            return (
+                individual_credits
+                + f"\nOrganization Weekly Credits: {self.organization_weekly_credits}\n"
+                f"Organization Credits: {self.organization_credits}"
+            )
+
+        return individual_credits
+
+
+def whoami() -> User:
+    """
+    Returns the current user
+    """
+
+    with api_client() as client:
+        response = client.get("/user/me")
+        response.raise_for_status()
+
+    return User(**response.json())

rowan/utils.py

@@ -0,0 +1,174 @@
+import os
+from contextlib import contextmanager
+from typing import Generator
+
+import httpx
+import stjames
+
+import rowan
+
+from .constants import API_URL
+
+
+def get_api_key() -> str:
+    """
+    Get the API key from the environment variable ROWAN_API_KEY or the module-level attribute
+    rowan.api_key.
+
+    If neither of these are set, raise a ValueError with a helpful message.
+
+    :return: The API key.
+    """
+    if hasattr(rowan, "api_key") and rowan.api_key:
+        return rowan.api_key
+    elif (api_key := os.environ.get("ROWAN_API_KEY")) is not None:
+        return api_key
+
+    raise ValueError(
+        "No API key provided. You can set your API key using 'rowan.api_key = <API-KEY>',"
+        + " or you can set the environment variable ROWAN_API_KEY=<API-KEY>)."
+    )
+
+
+def smiles_to_stjames(smiles: str) -> stjames.Molecule:
+    """
+    Convert a SMILES string to a `stjames.Molecule` object.
+
+    :param smiles: A string representing the SMILES notation of the molecule.
+    :return: A `stjames.Molecule` object created from the given SMILES string.
+    """
+
+    return stjames.Molecule.from_smiles(smiles)
+
+
+@contextmanager
+def api_client() -> Generator[httpx.Client, None, None]:
+    """Wraps `httpx.Client` with Rowan-specific kwargs."""
+    with httpx.Client(
+        base_url=API_URL,
+        headers={"X-API-Key": get_api_key()},
+        timeout=30,
+    ) as client:
+        yield client
+
+
+ATOMIC_NUMBER_TO_ATOMIC_SYMBOL = {
+    "1": "H",
+    "2": "He",
+    "3": "Li",
+    "4": "Be",
+    "5": "B",
+    "6": "C",
+    "7": "N",
+    "8": "O",
+    "9": "F",
+    "10": "Ne",
+    "11": "Na",
+    "12": "Mg",
+    "13": "Al",
+    "14": "Si",
+    "15": "P",
+    "16": "S",
+    "17": "Cl",
+    "18": "Ar",
+    "19": "K",
+    "20": "Ca",
+    "21": "Sc",
+    "22": "Ti",
+    "23": "V",
+    "24": "Cr",
+    "25": "Mn",
+    "26": "Fe",
+    "27": "Co",
+    "28": "Ni",
+    "29": "Cu",
+    "30": "Zn",
+    "31": "Ga",
+    "32": "Ge",
+    "33": "As",
+    "34": "Se",
+    "35": "Br",
+    "36": "Kr",
+    "37": "Rb",
+    "38": "Sr",
+    "39": "Y",
+    "40": "Zr",
+    "41": "Nb",
+    "42": "Mo",
+    "43": "Tc",
+    "44": "Ru",
+    "45": "Rh",
+    "46": "Pd",
+    "47": "Ag",
+    "48": "Cd",
+    "49": "In",
+    "50": "Sn",
+    "51": "Sb",
+    "52": "Te",
+    "53": "I",
+    "54": "Xe",
+    "55": "Cs",
+    "56": "Ba",
+    "57": "La",
+    "58": "Ce",
+    "59": "Pr",
+    "60": "Nd",
+    "61": "Pm",
+    "62": "Sm",
+    "63": "Eu",
+    "64": "Gd",
+    "65": "Tb",
+    "66": "Dy",
+    "67": "Ho",
+    "68": "Er",
+    "69": "Tm",
+    "70": "Yb",
+    "71": "Lu",
+    "72": "Hf",
+    "73": "Ta",
+    "74": "W",
+    "75": "Re",
+    "76": "Os",
+    "77": "Ir",
+    "78": "Pt",
+    "79": "Au",
+    "80": "Hg",
+    "81": "Tl",
+    "82": "Pb",
+    "83": "Bi",
+    "84": "Po",
+    "85": "At",
+    "86": "Rn",
+    "87": "Fr",
+    "88": "Ra",
+    "89": "Ac",
+    "90": "Th",
+    "91": "Pa",
+    "92": "U",
+    "93": "Np",
+    "94": "Pu",
+    "95": "Am",
+    "96": "Cm",
+    "97": "Bk",
+    "98": "Cf",
+    "99": "Es",
+    "100": "Fm",
+    "101": "Md",
+    "102": "No",
+    "103": "Lr",
+    "104": "Rf",
+    "105": "Db",
+    "106": "Sg",
+    "107": "Bh",
+    "108": "Hs",
+    "109": "Mt",
+    "110": "Ds",
+    "111": "Rg",
+    "112": "Cn",
+    "113": "Nh",
+    "114": "Fl",
+    "115": "Mc",
+    "116": "Lv",
+    "117": "Ts",
+    "118": "Og",
+}