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Release 0.1.8
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@tjkessler tjkessler released this 08 Jan 21:36
· 61 commits to master since this release
0.1.8
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This release allows users to submit multiple SMILES strings (i.e. list of strings) to the "from_smiles" function:

from padelpy import from_smiles

# obtain descriptors for propane and butane
descriptors = from_smiles(['CCC', 'CCCC'])

In issue #15 it was pointed out that multiprocessing/multithreading could not be utilized for the "from_smiles" function. The updated implementation allows for this. If your code/pipeline currently supplies one SMILES string to the "from_smiles" function, it will continue to operate as expected.

Additionally, error handling/reporting has been updated to ensure proper feedback, and the default maximum runtimes for the "from_smiles" and "from_mdl" functions has been increased from 12 seconds to 60 seconds.

Unit tests for submitting multiple SMILES strings and proper exception handling/reporting have been included.

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