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Refactor tracking to support a single SMILES string input #1183

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merged 2 commits into from
Jul 3, 2024

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Malikbadmus
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Description

Making tracking work when input is just a single SMILE string.

Changes Made

  • Modified and moved read_csv method to utils/csv, and created a dictionary method to process generator output before storing to a CSV file.
  • A minor fix in model.py to enable tracking if standard run was enabled.

Status
Tracking works with different input/output formats.

Related to #1170

@DhanshreeA
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LGTM!

@DhanshreeA DhanshreeA merged commit 0de7021 into ersilia-os:master Jul 3, 2024
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@Malikbadmus Malikbadmus deleted the single_inputs branch July 9, 2024 21:02
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2 participants