Merge pull request #514 from datamol-io/revert-513-fix/remove-polyfill

Revert "fix: Remove compromised link to polyfill.io"

graphium/utils/read_file.py

@@ -0,0 +1,173 @@
+"""
+--------------------------------------------------------------------------------
+Copyright (c) 2023 Valence Labs, Recursion Pharmaceuticals.
+
+Use of this software is subject to the terms and conditions outlined in the LICENSE file.
+Unauthorized modification, distribution, or use is prohibited. Provided 'as is' without
+warranties of any kind.
+
+Valence Labs, Recursion Pharmaceuticals are not liable for any damages arising from its use.
+Refer to the LICENSE file for the full terms and conditions.
+--------------------------------------------------------------------------------
+"""
+
+
+""" Utiles for data parsing"""
+import os
+import warnings
+import numpy as np
+import pandas as pd
+import datamol as dm
+from functools import partial
+from copy import copy
+import fsspec
+
+from loguru import logger
+from rdkit import Chem
+from rdkit.Chem.Descriptors import ExactMolWt
+
+from graphium.utils.tensor import parse_valid_args, arg_in_func
+
+
+def read_file(filepath, as_ext=None, **kwargs):
+    r"""
+    Allow to read different file format and parse them into a MolecularDataFrame.
+    Supported formats are:
+    * csv (.csv, .smile, .smiles, .tsv)
+    * txt (.txt)
+    * xls (.xls, .xlsx, .xlsm, .xls*)
+    * sdf (.sdf)
+    * pkl (.pkl)
+
+    Arguments
+    -----------
+
+        filepath: str
+            The full path and name of the file to read.
+            It also supports the s3 url path.
+        as_ext: str, Optional
+            The file extension used to read the file. If None, the extension is deduced
+            from the extension of the file. Otherwise, no matter the file extension,
+            the file will be read according to the specified ``as_ext``.
+            (Default=None)
+        **kwargs: All the optional parameters required for the desired file reader.
+
+    TODO: unit test to make sure it works well with all extensions
+
+    Returns
+    ---------
+        df: pandas.DataFrame
+            The ``pandas.DataFrame`` containing the parsed data
+
+    """
+
+    # Get the file extension
+    if as_ext is None:
+        file_ext = os.path.splitext(filepath)[-1].lower()[1:]
+    else:
+        file_ext = as_ext
+        if not isinstance(file_ext, str):
+            raise TypeError("`file_type` must be a `str`. Provided: {}".format(file_ext))
+
+    open_mode = "r"
+
+    # Read the file according to the right extension
+    if file_ext in ["csv", "smile", "smiles", "smi", "tsv"]:
+        file_reader = pd.read_csv
+    elif file_ext == "txt":
+        file_reader = pd.read_table
+    elif file_ext[0:3] == "xls":
+        open_mode = "rb"
+        file_reader = partial(pd.read_excel, engine="openpyxl")
+    elif file_ext == "sdf":
+        file_reader = parse_sdf_to_dataframe
+    elif file_ext == "pkl":
+        open_mode = "rb"
+        file_reader = pd.read_pickle
+    else:
+        raise 'File extension "{}" not supported'.format(file_ext)
+
+    kwargs = parse_valid_args(fn=file_reader, param_dict=kwargs)
+
+    if file_ext[0:3] not in ["sdf", "xls"]:
+        with file_opener(filepath, open_mode) as file_in:
+            data = file_reader(file_in, **kwargs)
+    else:
+        data = file_reader(filepath, **kwargs)
+    return data
+
+
+def parse_sdf_to_dataframe(sdf_path, as_cxsmiles=True, skiprows=None):
+    r"""
+    Allows to read an SDF file containing molecular informations, convert
+    it to a pandas DataFrame and convert the molecules to SMILES. It also
+    lists a warning of all the molecules that couldn't be read.
+
+    Arguments
+    -----------
+
+        sdf_path: str
+            The full path and name of the sdf file to read
+        as_cxsmiles: bool, optional
+            Whether to use the CXSMILES notation, which preserves atomic coordinates,
+            stereocenters, and much more.
+            See `https://dl.chemaxon.com/marvin-archive/latest/help/formats/cxsmiles-doc.html`
+            (Default = True)
+        skiprows: int, list
+            The rows to skip from dataset. The enumerate index starts from 1 insted of 0.
+            (Default = None)
+
+    """
+
+    # read the SDF file
+    # locally or from s3
+    data = dm.read_sdf(sdf_path)
+
+    # For each molecule in the SDF file, read all the properties and add it to a list of dict.
+    # Also count the number of molecules that cannot be read.
+    data_list = []
+    count_none = 0
+    if skiprows is not None:
+        if isinstance(skiprows, int):
+            skiprows = range(0, skiprows - 1)
+        skiprows = np.array(skiprows) - 1
+
+    for idx, mol in enumerate(data):
+        if (skiprows is not None) and (idx in skiprows):
+            continue
+
+        if (mol is not None) and (ExactMolWt(mol) > 0):
+            mol_dict = mol.GetPropsAsDict()
+            data_list.append(mol_dict)
+            if as_cxsmiles:
+                smiles = Chem.rdmolfiles.MolToCXSmiles(mol, canonical=True)
+            else:
+                smiles = dm.to_smiles(mol, canonical=True)
+            data_list[-1]["SMILES"] = smiles
+        else:
+            count_none += 1
+            logger.info(f"Could not read molecule # {idx}")
+
+    # Display a message or warning after the SDF is done parsing
+    if count_none == 0:
+        logger.info("Successfully read the SDF file without error: {}".format(sdf_path))
+    else:
+        warnings.warn(
+            (
+                'Error reading {} molecules from the "{}" file.\
+         {} molecules read successfully.'
+            ).format(count_none, sdf_path, len(data_list))
+        )
+    return pd.DataFrame(data_list)
+
+
+def file_opener(filename, mode="r"):
+    """File reader stream"""
+    filename = str(filename)
+    if "w" in mode:
+        filename = "simplecache::" + filename
+    if filename.endswith(".gz"):
+        instream = fsspec.open(filename, mode=mode, compression="gzip")
+    else:
+        instream = fsspec.open(filename, mode=mode)
+    return instream

mkdocs.yml

@@ -63,6 +63,7 @@ extra_css:
   - _assets/css/custom-graphium.css
 
 extra_javascript:
+  - https://polyfill.io/v3/polyfill.min.js?features=es6
   - https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js
   - _assets/js/google-analytics.js
 

tests/test_utils.py

@@ -150,6 +150,32 @@ def test_nan_mad(self):
                 np.testing.assert_almost_equal(torch_mad.numpy(), numpy_mad, decimal=4, err_msg=err_msg)
 
 
+def test_file_opener(tmp_path):
+    # Create a temporary file
+    txt_file = tmp_path / "test.txt"
+    txt_file.write_text("Hello, World!")
+
+    # Test opening file in read mode
+    with file_opener(txt_file, "r") as f:
+        assert f.read() == "Hello, World!"
+
+    # Test opening file in write mode
+    with file_opener(txt_file, "w") as f:
+        f.write("New text")
+
+    with file_opener(txt_file, "r") as f:
+        assert f.read() == "New text"
+
+    # Create a temporary gzip file
+    gzip_file = tmp_path / "test.txt.gz"
+    with gzip.open(gzip_file, "wt") as f:
+        f.write("Hello, Gzip!")
+
+    # Test opening gzip file in read mode
+    with file_opener(gzip_file, "r") as f:
+        assert f.read() == "Hello, Gzip!"
+
+
 class test_SafeRun(ut.TestCase):
     def test_safe_run(self):
         # Error is caught