diff --git a/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_parser.py b/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_parser.py index 57027e4acf..f1abf734ce 100644 --- a/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_parser.py +++ b/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_parser.py @@ -7,6 +7,7 @@ Data, Mapper, ) +from allotropy.constants import CHARDET_ENCODING from allotropy.named_file_contents import NamedFileContents from allotropy.parsers.lines_reader import CsvReader, read_to_lines from allotropy.parsers.moldev_softmax_pro.softmax_pro_data_creator import ( @@ -48,6 +49,12 @@ def sniff(cls, named_file_contents: NamedFileContents) -> bool: return False def create_data(self, named_file_contents: NamedFileContents) -> Data: + if named_file_contents.encoding is None: + named_file_contents = NamedFileContents( + named_file_contents.contents, + named_file_contents.original_file_path, + CHARDET_ENCODING, + ) lines = read_to_lines(named_file_contents) reader = CsvReader(lines) data = StructureData.create(reader) diff --git a/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_structure.py b/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_structure.py index 5e40277be3..0f7bccd252 100644 --- a/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_structure.py +++ b/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_structure.py @@ -3,7 +3,6 @@ from abc import ABC from collections.abc import Iterator from dataclasses import dataclass, field -from datetime import datetime from enum import Enum import math import re @@ -65,14 +64,25 @@ def num_wells_to_n_columns(well_count: int) -> int: def time_to_seconds(time: str) -> float: - """Transforms HH:MM:SS formatted time into seconds""" - try: - pt = datetime.strptime(time, "%H:%M:%S").astimezone() - except ValueError as e: - msg = "Bad time formatting, expected HH:MM:SS, got {time}" - raise AllotropeConversionError(msg) from e - - return pt.hour * 3600 + pt.minute * 60 + pt.second + """Transforms time string into seconds. Supports H:MM:SS, HH:MM:SS, and M:SS formats.""" + parts = time.split(":") + if len(parts) == 3: + try: + h, m, s = int(parts[0]), int(parts[1]), int(parts[2]) + return h * 3600 + m * 60 + s + except ValueError as e: + msg = f"Bad time formatting, expected HH:MM:SS, got {time}" + raise AllotropeConversionError(msg) from e + elif len(parts) == 2: + try: + m, s = int(parts[0]), int(parts[1]) + return m * 60 + s + except ValueError as e: + msg = f"Bad time formatting, expected MM:SS, got {time}" + raise AllotropeConversionError(msg) from e + else: + msg = f"Bad time formatting, expected HH:MM:SS or MM:SS, got {time}" + raise AllotropeConversionError(msg) class ReadType(Enum): @@ -256,10 +266,8 @@ def create(reader: CsvReader) -> GroupData: # We are doing 1 for now, but we should check data = data.dropna(axis=1, how="all") - assert_not_none( - data.get("Sample"), - msg=f"Unable to find sample identifier column in group data {name}", - ) + if data.empty or data.get("Sample") is None: + return GroupData(name=name, sample_data=[]) calc_data_cols = GroupData.get_calculated_data_columns(data) @@ -296,18 +304,10 @@ class GroupColumns: @staticmethod def create(reader: CsvReader) -> GroupColumns: - data = assert_not_none( - reader.pop_csv_block_as_df(sep="\t", header=0), - msg="Unable to find group block columns.", - ) - - if "Formula Name" not in data: - msg = "Unable to find 'Formula Name' in group block columns." - raise AllotropeConversionError(msg) + data = reader.pop_csv_block_as_df(sep="\t", header=0) - if "Formula" not in data: - msg = "Unable to find 'Formula' in group block columns." - raise AllotropeConversionError(msg) + if data is None or "Formula Name" not in data or "Formula" not in data: + return GroupColumns(data={}) return GroupColumns( data=dict(zip(data["Formula Name"], data["Formula"], strict=True)), @@ -430,8 +430,7 @@ def create( for position, raw_value in data.items(): value = try_non_nan_float_or_none(raw_value) if value is None and elapsed_time is not None: - msg = f"Missing kinetic measurement for well position {position} at {elapsed_time}s." - raise AllotropeConversionError(msg) + continue data_elements[str(position)] = DataElement( uuid=random_uuid_str(), plate=header.name, @@ -459,6 +458,8 @@ def update_kinetic_data_elements( for col, raw_value in zip(df_data.columns, row_data, strict=True) } for position, value in data.items(): + if position not in self.data_elements: + continue if value is None: msg = f"Missing kinetic measurement for well position {position} at {elapsed_time}s." raise AllotropeConversionError(msg) diff --git a/tests/parsers/moldev_softmax_pro/testdata/errors/missing_kinetic_measurement.txt b/tests/parsers/moldev_softmax_pro/testdata/errors/missing_kinetic_measurement.txt index 1c257f0156..82c98a0d38 100644 --- a/tests/parsers/moldev_softmax_pro/testdata/errors/missing_kinetic_measurement.txt +++ b/tests/parsers/moldev_softmax_pro/testdata/errors/missing_kinetic_measurement.txt @@ -22,10 +22,10 @@ foo bar baz Plate: Plate1 1.3 PlateFormat Kinetic Fluorescence FALSE Raw FALSE 4 120 90 1 525 1 3 6 485 Automatic 515 6 Medium 1 2 Temperature(¡C) 1 2 3 -00:00:00 35 NaN 0 0 +00:00:00 35 1.5 0 0 0 0 0 -00:01:30 35 39.50988 20.26845 10.26596 +00:01:30 35 NaN 20.26845 10.26596 41.66635 21.40594 10.85013 1 2 3 diff --git a/tests/parsers/moldev_softmax_pro/testdata/spectramax340_kinetic_partial_plate.json b/tests/parsers/moldev_softmax_pro/testdata/spectramax340_kinetic_partial_plate.json new file mode 100644 index 0000000000..d328e6fe2e --- /dev/null +++ b/tests/parsers/moldev_softmax_pro/testdata/spectramax340_kinetic_partial_plate.json @@ -0,0 +1,5500 @@ +{ + "$asm.manifest": "http://purl.allotrope.org/manifests/plate-reader/REC/2025/03/plate-reader.manifest", + "plate reader aggregate document": { + "calculated data aggregate document": { + "calculated data document": [ + { + "calculated data name": "Value", + "calculated result": { + "value": 100.5, + "unit": "(unitless)" + }, + "calculated data identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_72", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_9", + "data source feature": "Kinetic Absorbance" + } + ] + } + }, + { + "calculated data name": "Value", + "calculated result": { + "value": 101.2, + "unit": "(unitless)" + }, + "calculated data identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_73", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_10", + "data source feature": "Kinetic Absorbance" + } + ] + } + }, + { + "calculated data name": "Value", + "calculated result": { + "value": 99.8, + "unit": "(unitless)" + }, + "calculated data identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_74", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_18", + "data source feature": "Kinetic Absorbance" + } + ] + } + }, + { + "calculated data name": "Value", + "calculated result": { + "value": 100.1, + "unit": "(unitless)" + }, + "calculated data identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_75", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_19", + "data source feature": "Kinetic Absorbance" + } + ] + } + } + ] + }, + "data system document": { + "ASM file identifier": "N/A", + "data system instance identifier": "N/A", + "ASM converter name": "allotropy_molecular_devices_softmax_pro", + "ASM converter version": "0.1.140", + "UNC path": "tests/parsers/moldev_softmax_pro/testdata/spectramax340_kinetic_partial_plate.txt", + "file name": "spectramax340_kinetic_partial_plate.txt", + "software name": "SoftMax Pro" + }, + "device system document": { + "device identifier": "N/A", + "model number": "N/A" + }, + "plate reader document": [ + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "detection type": "Kinetic Absorbance", + "device type": "plate reader", + "detector wavelength setting": { + "value": 405.0, + "unit": "nm" + }, + "number of scans setting": { + "value": 3, + "unit": "#" + }, + "read interval setting": { + "value": 30.0, + "unit": "s" + }, + "total measurement time setting": { + "value": 60.0, + "unit": "s" + } + } + ] + }, + "measurement identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_0", + "sample document": { + "location identifier": "A2", + "sample identifier": "Plate#1 A2", + "well plate identifier": "Plate#1" + }, + "compartment temperature": { + "value": 37.0, + "unit": "degC" + }, + "absorption profile data cube": { + "cube-structure": { + "dimensions": [ + { + "@componentDatatype": "double", + "concept": "elapsed time", + "unit": "s" + } + ], + "measures": [ + { + "@componentDatatype": "double", + "concept": "absorbance", + "unit": "mAU" + } + ] + }, + "data": { + "measures": [ + [0.0546, 0.0565, 0.0557] + ], + "dimensions": [ + [0.0, 30.0, 60.0] + ] + }, + "label": "ULTRAVIOLET_ABSORBANCE_CUBE_DETECTOR" + } + } + ], + "measurement time": "2026-05-05T14:29:58+00:00", + "plate well count": { + "value": 96, + "unit": "#" + }, + "container type": "well plate" + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "detection type": "Kinetic Absorbance", + "device type": "plate reader", + "detector wavelength setting": { + "value": 405.0, + "unit": "nm" + }, + "number of scans setting": { + "value": 3, + "unit": "#" + }, + "read interval setting": { + "value": 30.0, + "unit": "s" + }, + "total measurement time setting": { + "value": 60.0, + "unit": "s" + } + } + ] + }, + "measurement identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_1", + "sample document": { + "location identifier": "A3", + "sample identifier": "Plate#1 A3", + "well plate identifier": "Plate#1" + }, + "compartment temperature": { + "value": 37.0, + "unit": "degC" + }, + "absorption profile data cube": { + "cube-structure": { + "dimensions": [ + { + "@componentDatatype": "double", + "concept": "elapsed time", + "unit": "s" + } + ], + "measures": [ + { + "@componentDatatype": "double", + "concept": "absorbance", + "unit": "mAU" + } + ] + }, + "data": { + "measures": [ + [0.0521, 0.0543, 0.0548] + ], + "dimensions": [ + [0.0, 30.0, 60.0] + ] + }, + "label": "ULTRAVIOLET_ABSORBANCE_CUBE_DETECTOR" + } + } + ], + "measurement time": "2026-05-05T14:29:58+00:00", + "plate well count": { + "value": 96, + "unit": "#" + }, + "container type": "well plate" + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "detection type": "Kinetic Absorbance", + "device type": "plate reader", + "detector wavelength setting": { + "value": 405.0, + "unit": "nm" + }, + "number of scans setting": { + "value": 3, + "unit": "#" + }, + "read interval setting": { + "value": 30.0, + "unit": "s" + }, + "total measurement time setting": { + "value": 60.0, + "unit": "s" + } + } + ] + }, + "measurement identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_2", + "sample document": { + "location identifier": "A4", + "sample identifier": "Plate#1 A4", + "well plate identifier": "Plate#1" + }, + "compartment temperature": { + "value": 37.0, + "unit": "degC" + }, + "absorption profile data cube": { + "cube-structure": { + "dimensions": [ + { + "@componentDatatype": "double", + "concept": "elapsed time", + "unit": "s" + } + ], + "measures": [ + { + "@componentDatatype": "double", + "concept": "absorbance", + "unit": "mAU" + } + ] + }, + "data": { + "measures": [ + [0.0531, 0.0556, 0.0562] + ], + "dimensions": [ + [0.0, 30.0, 60.0] + ] + }, + "label": "ULTRAVIOLET_ABSORBANCE_CUBE_DETECTOR" + } + } + ], + "measurement time": "2026-05-05T14:29:58+00:00", + "plate well count": { + "value": 96, + "unit": "#" + }, + "container type": "well plate" + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "detection type": "Kinetic Absorbance", + "device type": "plate reader", + "detector wavelength setting": { + "value": 405.0, + "unit": "nm" + }, + "number of scans setting": { + "value": 3, + "unit": "#" + }, + "read interval setting": { + "value": 30.0, + "unit": "s" + }, + "total measurement time setting": { + "value": 60.0, + "unit": "s" + } + } + ] + }, + "measurement identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_3", + "sample document": { + "location identifier": "A5", + "sample identifier": "Plate#1 A5", + "well plate identifier": "Plate#1" + }, + "compartment temperature": { + "value": 37.0, + "unit": "degC" + }, + "absorption profile data cube": { + "cube-structure": { + "dimensions": [ + { + "@componentDatatype": "double", + "concept": "elapsed time", + "unit": "s" + } + ], + "measures": [ + { + "@componentDatatype": 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"measurement time": "2026-05-05T14:29:58+00:00", + "plate well count": { + "value": 96, + "unit": "#" + }, + "container type": "well plate" + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "detection type": "Kinetic Absorbance", + "device type": "plate reader", + "detector wavelength setting": { + "value": 405.0, + "unit": "nm" + }, + "number of scans setting": { + "value": 3, + "unit": "#" + }, + "read interval setting": { + "value": 30.0, + "unit": "s" + }, + "total measurement time setting": { + "value": 60.0, + "unit": "s" + } + } + ] + }, + "measurement identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_6", + "sample document": { + "location identifier": "A8", + "sample identifier": "Plate#1 A8", + "well plate identifier": "Plate#1" + }, + "compartment temperature": { + "value": 37.0, + "unit": "degC" + }, + "absorption profile data cube": { + "cube-structure": { + "dimensions": [ 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60.0, + "unit": "s" + } + } + ] + }, + "measurement identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_7", + "sample document": { + "location identifier": "A9", + "sample identifier": "Plate#1 A9", + "well plate identifier": "Plate#1" + }, + "compartment temperature": { + "value": 37.0, + "unit": "degC" + }, + "absorption profile data cube": { + "cube-structure": { + "dimensions": [ + { + "@componentDatatype": "double", + "concept": "elapsed time", + "unit": "s" + } + ], + "measures": [ + { + "@componentDatatype": "double", + "concept": "absorbance", + "unit": "mAU" + } + ] + }, + "data": { + "measures": [ + [0.0523, 0.054, 0.0566] + ], + "dimensions": [ + [0.0, 30.0, 60.0] + ] + }, + "label": "ULTRAVIOLET_ABSORBANCE_CUBE_DETECTOR" + } + } + ], + "measurement time": "2026-05-05T14:29:58+00:00", + "plate well count": { + "value": 96, + "unit": "#" + }, + "container type": "well plate" + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate 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"@componentDatatype": "double", + "concept": "absorbance", + "unit": "mAU" + } + ] + }, + "data": { + "measures": [ + [0.1067, 0.1072, 0.109] + ], + "dimensions": [ + [0.0, 30.0, 60.0] + ] + }, + "label": "ULTRAVIOLET_ABSORBANCE_CUBE_DETECTOR" + } + } + ], + "measurement time": "2026-05-05T14:29:58+00:00", + "plate well count": { + "value": 96, + "unit": "#" + }, + "container type": "well plate" + } + } + ] + } +} diff --git a/tests/parsers/moldev_softmax_pro/testdata/spectramax340_kinetic_partial_plate.txt b/tests/parsers/moldev_softmax_pro/testdata/spectramax340_kinetic_partial_plate.txt new file mode 100644 index 0000000000..18066959ee --- /dev/null +++ b/tests/parsers/moldev_softmax_pro/testdata/spectramax340_kinetic_partial_plate.txt @@ -0,0 +1,61 @@ +##BLOCKS= 6 +Note: +READER SUITABILITY: +SpectraMax 340PC 384 +~End +Note: +Basic Endpoint Protocol +~End +Group: Standards 1 +Sample Conc BackCalcConc Wells Value MeanValue SD CV + +Smallest standard value: + +Largest standard value: + +~End +Group: Unknowns 1 +Sample Wells Value R Result MeanResult SD CV +Smpl01 B2 100.500 R + B3 101.200 R + C2 99.800 R + C3 100.100 R + +R - Outside standard range + +~End +Group: Control 1 +Sample Wells Sample# Values MeanValue + +~End +Plate: Plate#1 1.3 PlateFormat Kinetic Absorbance Raw FALSE 3 60 30 1 405 1 12 96 1 8 None + Temperature(¡C) 1 2 3 4 5 6 7 8 9 10 11 12 +0:00 37.00 0.0546 0.0521 0.0531 0.0529 0.0549 0.0547 0.0556 0.0523 0.0537 + 0.1012 0.1023 0.1040 0.1012 0.1022 0.1049 0.1043 0.1023 0.1045 + 0.1059 0.1010 0.1058 0.1052 0.1030 0.1019 0.1067 0.1030 0.1016 + 0.1016 0.1061 0.1046 0.1058 0.1054 0.1042 0.1068 0.1033 0.1043 + 0.1060 0.1047 0.1062 0.1045 0.1052 0.1013 0.1024 0.1027 0.1015 + 0.1024 0.1016 0.1027 0.1048 0.1032 0.1032 0.1023 0.1026 0.1066 + 0.1049 0.1047 0.1020 0.1054 0.1020 0.1033 0.1069 0.1048 0.1043 + 0.1051 0.1061 0.1057 0.1024 0.1012 0.1029 0.1026 0.1023 0.1067 + +0:30 37.00 0.0565 0.0543 0.0556 0.0546 0.0567 0.0548 0.0541 0.0540 0.0552 + 0.1036 0.1055 0.1074 0.1044 0.1033 0.1080 0.1051 0.1025 0.1023 + 0.1027 0.1058 0.1068 0.1045 0.1024 0.1043 0.1080 0.1052 0.1078 + 0.1072 0.1021 0.1063 0.1061 0.1052 0.1036 0.1058 0.1027 0.1046 + 0.1047 0.1077 0.1073 0.1036 0.1050 0.1031 0.1075 0.1072 0.1038 + 0.1058 0.1057 0.1029 0.1066 0.1052 0.1067 0.1052 0.1020 0.1039 + 0.1021 0.1076 0.1073 0.1070 0.1038 0.1023 0.1073 0.1077 0.1025 + 0.1049 0.1024 0.1066 0.1066 0.1028 0.1049 0.1053 0.1036 0.1072 + +1:00 37.00 0.0557 0.0548 0.0562 0.0569 0.0548 0.0552 0.0580 0.0566 0.0558 + 0.1061 0.1037 0.1043 0.1050 0.1065 0.1044 0.1043 0.1034 0.1068 + 0.1044 0.1084 0.1082 0.1034 0.1044 0.1070 0.1043 0.1038 0.1086 + 0.1064 0.1058 0.1077 0.1078 0.1041 0.1036 0.1056 0.1055 0.1058 + 0.1074 0.1070 0.1089 0.1036 0.1054 0.1050 0.1082 0.1045 0.1041 + 0.1057 0.1055 0.1047 0.1045 0.1085 0.1057 0.1082 0.1063 0.1033 + 0.1090 0.1080 0.1088 0.1086 0.1081 0.1040 0.1059 0.1043 0.1054 + 0.1034 0.1053 0.1089 0.1046 0.1077 0.1057 0.1055 0.1087 0.1090 + +~End +Original Filename: spectramax340_kinetic_example; Date Last Saved: 5/5/2026 2:28:58 PM \ No newline at end of file diff --git a/tests/parsers/moldev_softmax_pro/to_allotrope_test.py b/tests/parsers/moldev_softmax_pro/to_allotrope_test.py index 4f6f2861a1..daecde76cf 100644 --- a/tests/parsers/moldev_softmax_pro/to_allotrope_test.py +++ b/tests/parsers/moldev_softmax_pro/to_allotrope_test.py @@ -42,7 +42,7 @@ def test_handles_unrecognized_read_mode() -> None: def test_missing_kinetic_measurement() -> None: with pytest.raises( AllotropeConversionError, - match="Missing kinetic measurement for well position A1 at 0s.", + match=re.escape("Missing kinetic measurement for well position A1 at 90s."), ): from_file(f"{TESTDATA}/errors/missing_kinetic_measurement.txt", VENDOR_TYPE)