py_perceptabat_cv

Python wrapper and API for ACD/Percepta Batch with parallel processing support.

💎 Features

• Automatic multithreading support enables to run calculations on multiple cores resulting in faster overall calculation time. Threads are CPU core bound i.e. one thread per a core.
• Can be imported in Python as a module or called from CLI.
• Results can be written to a CSV file.
• Use the same CLI options as with perceptabat_cv so you can feel right at home. For more information on flags please refer to the official documentation.
• Input file must have two columns separated by a space with no header.

🐣 Dependencies

• perceptabat_cv installed and in PATH on a Linux machine. Tested with ACD/Percepta Batch version 2018-2019.
• No non-standard library package dependencies - just modern Python. Tested with Python >=3.7.2.

🔧 Installation

pip install py_perceptabat_cv

💻 Example usage in CLI

py_perceptabat_cv -MLOGP -OLOGPALGA -TLOGP -TFNAME<output_filename> <input_filename>

🐍 Example usage in Python

from py_perceptabat_cv import py_perceptabat_cv
results = py_perceptabat_cv("-MLOGP -OLOGPALGA -TLOGP -TFNAME<output_filename> <input_filename>")

or with Python API

from py_perceptabat_cv import perceptabat_api
d = {"benzene": "c1ccccc1"}
results = perceptabat_api(d)

🏁 Benchmark

Computer used for this benchmark:

• OS: Linux CentOS 7.7.1908
• Hardware: Intel(R) Xeon(R) Platinum 8168 CPU @ 2.70GHz - 4 cores

10000 compounds processed in 50.25 seconds with py_perceptabat_cv vs 126.17 seconds with perceptabat_cv.

⚓ Limitations

• Input files must contain Daylight SMILES and output must be specified as TXT. Extensions and file formats SDF and RDF are not supported.
• Incredibly large input files may take a lot of time to parse or may not work entirely. It is recommended to split it into smaller chunks.
• Python API does not support all available options for perceptabat_cv. Please use py_perceptabat_cv() instead for access to all the options.

✏️ Authors

Written by Aretas Gaspariunas. Have a question? You can always ask and I can always ignore.

🍎 Citing

If you found py_perceptabat_cv useful for your work please acknowledge it by citing this repository.

License

BSD license.

💩 Disclaimer

py_perceptabat_cv (the package) does not use or include any elements and/or principles ACD/Percepta Batch (the software). This is not an attempt to reverse engineer the software or automate any of its elements except and only for enabling faster calculation time and parsing of the output file. The package is provided as is with no charge and/or warranty. The author of the package holds no responsibility for any results and/or outcome due to the package usage and by using the package the user agrees with this disclaimer.