... | ... | @@ -47,4 +47,19 @@ job = Molrepo.molrepo_hpc('/aloy/scratch/sbnb-adm/tmp_job_molrepo') |
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# check if the molrepos are really done
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if not Molrepo.test_all_available():
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print("Something went WRONG while MOLREPO, should retry")
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```
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# 2 Signaturization (pipeline style)
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```python
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sign0_full = cc.get_signature('sign0', 'full', 'A1.001')
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sign0_ref = cc.get_signature('sign0', 'reference', 'A1.001')
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rnd = RNDuplicates()
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rnd.remove(sign0_full)
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rnd.save(sign0_ref.data_path)
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sign1_ref = cc.get_signature('sign1', 'reference', 'A1.001')
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sign1_ref.fit(sign0_ref)
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sign1_full = cc.get_signature('sign1', 'full', 'A1.001')
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sign1_ref.predict(sign0_full, destination=sign1_full.data_path)
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``` |
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\ No newline at end of file |