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""" |
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Runner. |
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""" |
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from __future__ import annotations |
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from dataclasses import dataclass |
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from pathlib import Path |
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from typing import Dict, Sequence, List, Type, Union, Optional |
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import pandas as pd |
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import typer |
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from typeddfs import TypedDfs |
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from pocketutils.core.dot_dict import NestedDotDict |
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from mandos import logger |
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from mandos.entries.api_singletons import Apis |
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from mandos.entries.entries import Entries, Entry |
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from mandos.model import InjectionError |
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from mandos.model.hits import HitFrame |
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from mandos.model.settings import MANDOS_SETTINGS |
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cli = typer.Typer() |
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Apis.set_default() |
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Chembl, Pubchem = Apis.Chembl, Apis.Pubchem |
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EntriesByCmd: Dict[str, Type[Entry]] = {e.cmd(): e for e in Entries} |
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# these are only permitted in 'meta', not individual searches |
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meta_keys = {"verbose", "quiet", "check", "log", "to"} |
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forbidden_keys = {"dir", "out-dir", "out_dir"} |
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SearchExplainDf = ( |
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TypedDfs.typed("SearchExplainDf").require( |
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"key", "search", "source", "category", "desc", "args", dtype=str |
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) |
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).build() |
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@dataclass(frozen=True, repr=True) |
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class MultiSearch: |
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# 'meta' allows us to set defaults for things like --to |
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meta: NestedDotDict |
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searches: Sequence[NestedDotDict] |
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toml_path: Path |
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input_path: Path |
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out_dir: Path |
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@property |
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def final_path(self) -> Path: |
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if "to" in self.meta: |
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fmt = Path(self.meta["to"]).suffix |
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else: |
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fmt = MANDOS_SETTINGS.default_table_suffix |
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return self.out_dir / ("search_" + self.input_path.name + "_" + self.toml_path.name + fmt) |
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def __post_init__(self): |
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to = self.meta.get_as("to", str) |
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if to is not None and not to.startswith("."): |
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raise ValueError(f"Argument 'to' ({to})' must start with '.'.") |
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for key, value in self.meta.items(): |
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if key not in meta_keys: |
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raise ValueError(f"{key} in 'meta' not supported.") |
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@classmethod |
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def build(cls, input_path: Path, out_dir: Path, toml_path: Path) -> MultiSearch: |
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toml = NestedDotDict.read_toml(toml_path) |
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searches = toml.get_as("search", list, []) |
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meta = toml.sub("meta") |
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return MultiSearch(meta, searches, toml_path, input_path, out_dir) |
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def to_table(self) -> SearchExplainDf: |
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rows = [] |
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for cmd in self._build_commands(): |
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name = cmd.cmd.get_search_type().search_name |
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cat = cmd.category |
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src = cmd.cmd.get_search_type()(cmd.key).data_source |
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desc = cmd.cmd.describe() |
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args = ", ".join([f"{k}={v}" for k, v in cmd.params.items()]) |
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ser = dict(key=cmd.key, search=name, category=cat, source=src, desc=desc, args=args) |
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rows.append(pd.Series(ser)) |
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return SearchExplainDf(rows) |
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def run(self) -> None: |
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# build up the list of Entry classes first, and run ``test`` on each one |
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# that's to check that the parameters are correct before running anything |
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commands = self._build_commands() |
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for cmd in commands: |
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cmd.test() |
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logger.info(f"Search {cmd.key} looks ok.") |
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logger.notice("All searches look ok.") |
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for cmd in commands: |
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cmd.run() |
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logger.notice("Done with all searches!") |
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df = HitFrame(pd.concat([HitFrame.read_file(cmd.output_path) for cmd in commands])) |
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df.write_file(self.final_path) |
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logger.notice(f"Concatenated file to {self.final_path}") |
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def _build_commands(self) -> Sequence[CmdRunner]: |
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commands = {} |
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skipping = [] |
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for search in self.searches: |
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cmd = CmdRunner.build(search, self.meta, self.input_path, self.out_dir) |
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if cmd.was_run: |
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skipping += [cmd] |
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else: |
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commands[cmd.key] = cmd |
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if cmd.key in commands: |
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raise ValueError(f"Repeated search key '{cmd.key}'") |
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if len(skipping) > 0: |
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skipping = ", ".join([c.key for c in skipping]) |
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logger.notice(f"Skipping searches {skipping} (already run).") |
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return list(commands.values()) |
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@dataclass(frozen=True, repr=True) |
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class CmdRunner: |
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cmd: Type[Entry] |
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params: Dict[str, Union[int, str, float]] |
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input_path: Path |
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category: Optional[str] |
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@property |
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def key(self) -> str: |
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return self.params["key"] |
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@property |
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def output_path(self) -> Path: |
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return Path(self.params["to"]) |
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@property |
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def was_run(self) -> bool: |
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return self.done_path.exists() |
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@property |
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def done_path(self) -> Path: |
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return self.output_path.with_suffix(self.output_path.suffix + ".done") |
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def test(self) -> None: |
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self.cmd.test(self.input_path, **{**self.params, **dict(quiet=True)}) |
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def run(self) -> None: |
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self.cmd.run(self.input_path, **{**self.params, **dict(no_setup=True, check=False)}) |
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@classmethod |
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def build(cls, e: NestedDotDict, meta: NestedDotDict, input_path: Path, out_dir: Path): |
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cmd = e.req_as("source", str) |
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key = e.get_as("key", str, cmd) |
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to = meta.get_as("to", str, MANDOS_SETTINGS.default_table_suffix) |
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try: |
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cmd = EntriesByCmd[cmd] |
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except KeyError: |
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raise InjectionError(f"Search command {cmd} (key {key}) does not exist") |
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# use defaults |
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params = dict(meta) |
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# they shouldn't pass any of these args |
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bad = {b for b in {*meta_keys, "path", "no_setup", "out_dir"} if b in e} |
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if len(bad) > 0: |
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raise ValueError(f"Forbidden keys in [[search]] ({cmd}): {','.join(bad)}") |
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# update the defaults from 'meta' (e.g. 'verbose') |
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# skip the source -- it's the command name |
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# stupidly, we need to explicitly add the defaults from the OptionInfo instances |
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params.update(cmd.default_param_values().items()) |
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# do this after: the defaults had path, key, and to |
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params["key"] = key |
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params["path"] = e.req_as("path", Path) |
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params["out_dir"] = out_dir |
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params.setdefault("to", to) |
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# now add the params we got for this command's section |
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params.update({k: v for k, v in e.items() if k != "source" and k != "category"}) |
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del params["check"] |
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category = e.get_as("category", str) |
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return CmdRunner(cmd, params, input_path, category) |
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__all__ = ["MultiSearch"] |
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dmyersturnbull /
mandos
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