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from __future__ import annotations

import operator, re, json

from warnings import warn

import pandas as pd

import requests

from typing import *

from IPython.display import display, HTML

from .base import Base # inherits Defaults

from collections import namedtuple

import sys

if TYPE_CHECKING or 'sphinx' in sys.modules:

from rdkit import Chem

class Extras(Base): # Defaults -> Common -> Base -> Extras -> Searcher -> SmallWorld

def show_reply_as_html(self, reply: Optional[requests.Response] = None):

"""

The API calls may fail for some reason.

Generally code 500 due to the server timing out and having issues.

This prints the reply.

"""

if reply is None:

reply = self.last_reply

display(HTML(reply.text))

@classmethod

def retrieve_scorefun_options(cls) -> pd.DataFrame:

reply: requests.Response = requests.get('https://sw.docking.org/search/config')

reply.raise_for_status()

scores = pd.DataFrame(reply.json()['ScoreFuncs'])

cls.sf_choices = scores.name.to_list()

return scores

@classmethod

def retrieve_databases(cls) -> pd.DataFrame:

reply = requests.get('https://sw.docking.org/search/maps')

reply.raise_for_status()

dbs = (pd.DataFrame.from_dict(reply.json(), orient='index')

[['name', 'numEntries', 'numMapped', 'numUnmapped', 'numSkipped', 'status']]

.sort_values('numMapped', ascending=False))

cls.db_choices = dbs.index.to_list() # previously it was: dbs.name.to_list()

cls._db_updated = True

if not hasattr(cls, '__name__'): # ``retrieve_databases`` called on instance

cls.__class__.db_choices = dbs.index.to_list()

cls.__class__._db_updated = True

return dbs

@staticmethod

def check_smiles(smiles: str): # -> rdkit.Chem.Mol

from rdkit import Chem

mol = Chem.MolFromSmiles(smiles)

assert mol is not None

return mol

def mol2smiles(self, mol: Chem.Mol) -> str:

from rdkit import Chem

return Chem.MolToSmiles(mol)

def is_this_mol(self, item: Any) -> bool:

return item.__class__.__name__ == 'Mol'