Mercurial > repos > galaxy-australia > alphafold2
annotate docker/alphafold/run_alphafold_test.py @ 1:6c92e000d684 draft
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
| author | galaxy-australia | 
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| date | Tue, 01 Mar 2022 02:53:05 +0000 | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
 galaxy-australia parents: diff
changeset | 1 # Copyright 2021 DeepMind Technologies Limited | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
 galaxy-australia parents: diff
changeset | 2 # | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
 galaxy-australia parents: diff
changeset | 3 # Licensed under the Apache License, Version 2.0 (the "License"); | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
 galaxy-australia parents: diff
changeset | 4 # you may not use this file except in compliance with the License. | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
 galaxy-australia parents: diff
changeset | 5 # You may obtain a copy of the License at | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
 galaxy-australia parents: diff
changeset | 6 # | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 7 # http://www.apache.org/licenses/LICENSE-2.0 | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
 galaxy-australia parents: diff
changeset | 8 # | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 9 # Unless required by applicable law or agreed to in writing, software | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 10 # distributed under the License is distributed on an "AS IS" BASIS, | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 11 # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
 galaxy-australia parents: diff
changeset | 12 # See the License for the specific language governing permissions and | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
 galaxy-australia parents: diff
changeset | 13 # limitations under the License. | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 14 | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 15 """Tests for run_alphafold.""" | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 16 | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 17 import os | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 18 | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 19 from absl.testing import absltest | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 20 from absl.testing import parameterized | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 21 import run_alphafold | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 22 import mock | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 23 import numpy as np | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 24 # Internal import (7716). | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 25 | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 26 | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 27 class RunAlphafoldTest(parameterized.TestCase): | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 28 | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 29 @parameterized.named_parameters( | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 30 ('relax', True), | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 31 ('no_relax', False), | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 32 ) | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 33 def test_end_to_end(self, do_relax): | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 34 | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 35 data_pipeline_mock = mock.Mock() | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 36 model_runner_mock = mock.Mock() | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 37 amber_relaxer_mock = mock.Mock() | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 38 | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 39 data_pipeline_mock.process.return_value = {} | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 40 model_runner_mock.process_features.return_value = { | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 41 'aatype': np.zeros((12, 10), dtype=np.int32), | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 42 'residue_index': np.tile(np.arange(10, dtype=np.int32)[None], (12, 1)), | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 43 } | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 44 model_runner_mock.predict.return_value = { | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 45 'structure_module': { | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 46 'final_atom_positions': np.zeros((10, 37, 3)), | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 47 'final_atom_mask': np.ones((10, 37)), | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 48 }, | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 49 'predicted_lddt': { | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 50 'logits': np.ones((10, 50)), | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 51 }, | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 52 'plddt': np.ones(10) * 42, | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 53 'ranking_confidence': 90, | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 54 'ptm': np.array(0.), | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 55 'aligned_confidence_probs': np.zeros((10, 10, 50)), | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 56 'predicted_aligned_error': np.zeros((10, 10)), | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 57 'max_predicted_aligned_error': np.array(0.), | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 58 } | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 59 model_runner_mock.multimer_mode = False | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 60 amber_relaxer_mock.process.return_value = ('RELAXED', None, None) | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 61 | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 62 fasta_path = os.path.join(absltest.get_default_test_tmpdir(), | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 63 'target.fasta') | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 64 with open(fasta_path, 'wt') as f: | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 65 f.write('>A\nAAAAAAAAAAAAA') | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 66 fasta_name = 'test' | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 67 | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 68 out_dir = absltest.get_default_test_tmpdir() | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 69 | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 70 run_alphafold.predict_structure( | 
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6c92e000d684
"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 71 fasta_path=fasta_path, | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 72 fasta_name=fasta_name, | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 73 output_dir_base=out_dir, | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 74 data_pipeline=data_pipeline_mock, | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 75 model_runners={'model1': model_runner_mock}, | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 76 amber_relaxer=amber_relaxer_mock if do_relax else None, | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 77 benchmark=False, | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 78 random_seed=0) | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 79 | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 80 base_output_files = os.listdir(out_dir) | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 81 self.assertIn('target.fasta', base_output_files) | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 82 self.assertIn('test', base_output_files) | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 83 | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 84 target_output_files = os.listdir(os.path.join(out_dir, 'test')) | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 85 expected_files = [ | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 86 'features.pkl', 'msas', 'ranked_0.pdb', 'ranking_debug.json', | 
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"planemo upload for repository https://github.com/usegalaxy-au/galaxy-local-tools commit a510e97ebd604a5e30b1f16e5031f62074f23e86"
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changeset | 87 'result_model1.pkl', 'timings.json', 'unrelaxed_model1.pdb', | 
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changeset | 88 ] | 
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changeset | 89 if do_relax: | 
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changeset | 90 expected_files.append('relaxed_model1.pdb') | 
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changeset | 91 self.assertCountEqual(expected_files, target_output_files) | 
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changeset | 92 | 
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changeset | 93 # Check that pLDDT is set in the B-factor column. | 
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changeset | 94 with open(os.path.join(out_dir, 'test', 'unrelaxed_model1.pdb')) as f: | 
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changeset | 95 for line in f: | 
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changeset | 96 if line.startswith('ATOM'): | 
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changeset | 97 self.assertEqual(line[61:66], '42.00') | 
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changeset | 98 | 
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changeset | 99 | 
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changeset | 100 if __name__ == '__main__': | 
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changeset | 101 absltest.main() | 
