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Added option to put pdbqts into subdirectories #123

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merged 3 commits into from
Aug 21, 2024
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allisonbarkdull
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@diogomart
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Modified to write zipped (.tar.gz) files with 10k PDBQTs each. Command line options are

  • -z / --multimol_targz triggers tar-gzeeing
  • --multimol_targz_size to set the number of PDBQTs per .tar.gz (default is 10k)

Additionally added --name_from_prop for SD files that store the molecule name in a property, such as > <mol_id>, instead of storing in the designated name field, which is the first line of the MOL block.

@diogomart diogomart requested a review from mattholc August 14, 2024 05:46
@diogomart diogomart merged commit 8963c10 into develop Aug 21, 2024
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@diogomart diogomart deleted the multimol_subdirs branch August 21, 2024 15:51
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2 participants