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4 changes: 2 additions & 2 deletions docs/guides/compound_identifiers.rst
Original file line number Diff line number Diff line change
Expand Up @@ -80,7 +80,7 @@ Look Them Up
###############

The `ORD Reaction Editor <https://app.open-reaction-database.org/>`__ has a look up function which can
be used to add chemicals by name. The `name_resolve function <https://docs.open-reaction-database.org/en/latest/ord_schema/ord_schema.html#ord_schema.resolvers.name_resolve>`__
be used to add chemicals by name. The `resolve_name function <https://docs.open-reaction-database.org/en/latest/ord_schema/ord_schema.html#ord_schema.resolvers.resolve_name>`__
uses the PubChem and OPSIN APIs to look up names and returns a SMILES string when it is available.

For looking up identifiers of organic compounds the following online services can be useful:
Expand All @@ -97,7 +97,7 @@ For looking up identifiers of organic compounds the following online services ca
websites will also report the SMILES in this style. Please refer to :ref:`dative-bonding` below for a recommended
workflow for generating SMILES strings which include dative bonding.

Lists of names can be programmatically looked up using the ORD `name_resolve function <https://docs.open-reaction-database.org/en/latest/ord_schema/ord_schema.html#ord_schema.resolvers.name_resolve>`__
Lists of names can be programmatically looked up using the ORD `resolve_name function <https://docs.open-reaction-database.org/en/latest/ord_schema/ord_schema.html#ord_schema.resolvers.resolve_name>`__
in Python.


Expand Down
2 changes: 1 addition & 1 deletion docs/guides/templates.rst
Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,7 @@ Step 1: Create a template reaction

See the Python examples `here <https://docs.open-reaction-database.org/en/latest/schema.html#jupyter-colab>`_
for how to construct reactions programmatically. After creating a template reaction,
save it as a pbtxt file using `message_helpers.write_message <https://docs.open-reaction-database.org/en/latest/ord_schema/ord_schema.html#module-ord_schema.message_helpers>`_.
save it as a pbtxt file using `message_helpers.save_message <https://docs.open-reaction-database.org/en/latest/ord_schema/ord_schema.html#module-ord_schema.message_helpers>`_.

Here's an `example reaction <https://gist.github.com/skearnes/1e822a599c07df924f7320352103865b#file-reaction-pbtxt>`_.

Expand Down
31 changes: 1 addition & 30 deletions ord_schema/message_helpers.py
Original file line number Diff line number Diff line change
Expand Up @@ -36,7 +36,7 @@

import ord_schema
from ord_schema import atomic_io, units
from ord_schema.proto import dataset_pb2, reaction_pb2
from ord_schema.proto import reaction_pb2

_COMPOUND_IDENTIFIER_LOADERS = {
reaction_pb2.CompoundIdentifier.SMILES: Chem.MolFromSmiles,
Expand Down Expand Up @@ -1086,32 +1086,3 @@ def parse_doi(doi: str) -> str:
if not match:
raise ValueError(f"could not parse DOI: {doi}")
return match.group(1)


# Deprecated aliases, kept for backwards compatibility after the load_*/save_*
# rename. Remove in a future minor release.
def write_message(
message: ord_schema.Message, filename: str | os.PathLike[str]
) -> None:
"""Deprecated alias for :func:`save_message`."""
warnings.warn(
"message_helpers.write_message is deprecated; use save_message instead.",
DeprecationWarning,
stacklevel=2,
)
return save_message(message, filename)


def write_dataset(
dataset: dataset_pb2.Dataset, filename: str | os.PathLike[str]
) -> None:
"""Deprecated alias for :func:`ord_schema.datasets.save_dataset`."""
from ord_schema import datasets # noqa: PLC0415

warnings.warn(
"message_helpers.write_dataset is deprecated; "
"use ord_schema.datasets.save_dataset instead.",
DeprecationWarning,
stacklevel=2,
)
datasets.save_dataset(dataset, filename)
63 changes: 0 additions & 63 deletions ord_schema/parquet.py
Original file line number Diff line number Diff line change
Expand Up @@ -32,7 +32,6 @@
import os
import pathlib
import tempfile
import warnings
from collections.abc import Iterable, Iterator
from types import TracebackType
from typing import Self
Expand Down Expand Up @@ -545,65 +544,3 @@ def _get(key: str) -> str | None:
if dataset_id:
dataset.dataset_id = dataset_id
return dataset


# Deprecated aliases, kept for backwards compatibility after the load_*/save_*
# rename. Remove in a future minor release.
def write_dataset(
dataset: dataset_pb2.Dataset,
path: str | os.PathLike[str],
*,
compression: str = "zstd",
row_group_size: int = 1000,
) -> None:
"""Deprecated alias for :func:`save_dataset`."""
warnings.warn(
"parquet.write_dataset is deprecated; use save_dataset instead.",
DeprecationWarning,
stacklevel=2,
)
return save_dataset(
dataset, path, compression=compression, row_group_size=row_group_size
)


def read_dataset(path: str | os.PathLike[str]) -> dataset_pb2.Dataset:
"""Deprecated alias for :func:`load_dataset`."""
warnings.warn(
"parquet.read_dataset is deprecated; use load_dataset instead.",
DeprecationWarning,
stacklevel=2,
)
return load_dataset(path)


def read_metadata(path: str | os.PathLike[str]) -> dataset_pb2.Dataset:
"""Deprecated alias for :func:`load_metadata`."""
warnings.warn(
"parquet.read_metadata is deprecated; use load_metadata instead.",
DeprecationWarning,
stacklevel=2,
)
return load_metadata(path)


def read_footer(path: str | os.PathLike[str]) -> ParquetFooter:
"""Deprecated alias for :func:`load_footer`."""
warnings.warn(
"parquet.read_footer is deprecated; use load_footer instead.",
DeprecationWarning,
stacklevel=2,
)
return load_footer(path)


def read_reaction(
path: str | os.PathLike[str], reaction_id: str
) -> reaction_pb2.Reaction:
"""Deprecated alias for :func:`load_reaction`."""
warnings.warn(
"parquet.read_reaction is deprecated; use load_reaction instead.",
DeprecationWarning,
stacklevel=2,
)
return load_reaction(path, reaction_id)
34 changes: 0 additions & 34 deletions ord_schema/parquet_dataset.py

This file was deleted.

11 changes: 0 additions & 11 deletions ord_schema/resolvers.py
Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,6 @@
import urllib.error
import urllib.parse
import urllib.request
import warnings

from rdkit import Chem

Expand Down Expand Up @@ -213,13 +212,3 @@ def resolve_input(input_string: str) -> reaction_pb2.ReactionInput:
"NCI/CADD CIR": _cactus_resolve,
"OPSIN": _opsin_resolve,
}


def name_resolve(*args: str, **kwargs: str) -> tuple[str, str]:
"""Deprecated alias for :func:`resolve_name`."""
warnings.warn(
"resolvers.name_resolve is deprecated; use resolve_name instead.",
DeprecationWarning,
stacklevel=2,
)
return resolve_name(*args, **kwargs)
3 changes: 1 addition & 2 deletions ord_schema/scripts/build_dataset.py
Original file line number Diff line number Diff line change
Expand Up @@ -31,9 +31,8 @@ def parse_args(argv: list[str] | None = None) -> argparse.Namespace:
parser = argparse.ArgumentParser(description="Build a Dataset from Reaction protos")
parser.add_argument(
"--input_pattern",
"--input",
required=True,
help="Input pattern for Reaction protos (--input is a deprecated alias)",
help="Input pattern for Reaction protos",
)
parser.add_argument(
"--output", required=True, help="Output Dataset filename (*.pbtxt)"
Expand Down
3 changes: 1 addition & 2 deletions ord_schema/scripts/validate_dataset.py
Original file line number Diff line number Diff line change
Expand Up @@ -103,9 +103,8 @@ def parse_args(argv: list[str] | None = None) -> argparse.Namespace:
parser = argparse.ArgumentParser(description="Validate Dataset protocol buffers")
parser.add_argument(
"--input_pattern",
"--input",
required=True,
help="Input pattern for Dataset protos (--input is a deprecated alias)",
help="Input pattern for Dataset protos",
)
parser.add_argument("--filter", default=None, help="Regex filename filter")
parser.add_argument(
Expand Down
15 changes: 0 additions & 15 deletions ord_schema/templating.py
Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,6 @@

import pathlib
import re
import warnings
from collections.abc import Mapping
from typing import BinaryIO

Expand Down Expand Up @@ -176,17 +175,3 @@ def generate_dataset(
reactions.append(reaction)

return dataset_pb2.Dataset(name=name, description=description, reactions=reactions)


# Deprecated alias, kept for backwards compatibility after the load_*/save_*
# rename. Remove in a future minor release.
def read_spreadsheet(
file_name_or_buffer: str | BinaryIO, suffix: str | None = None
) -> pd.DataFrame:
"""Deprecated alias for :func:`load_spreadsheet`."""
warnings.warn(
"templating.read_spreadsheet is deprecated; use load_spreadsheet instead.",
DeprecationWarning,
stacklevel=2,
)
return load_spreadsheet(file_name_or_buffer, suffix)
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