Published September 22, 2023
| Version 1.0
Software
Open
AutoMolDesigner for Antibiotic Discovery: An AI-based Open-source Software for Automated Design of Small-molecule Antibiotics
Authors/Creators
- 1. Chinese Academy of Medical Sciences & Peking Union Medical College, Institute of Materia Medica
- 2. Chinese Academy of Medical Sciences & Peking Union Medical College, Institute of Materia Medica; Jiangsu Ocean University
- 3. Jiangsu Ocean University
Description
The files released here include:
- The open-source software AutoMolDesigner V1.1 (GUI version). See AutoMolDesigner-GUI-{OS}-{Device}.zip. After decompression, the main program named AutoMolDesigner-GUI(.exe) at "AutoMolDesigner-GUI/program/" can be executed to launch the software. Pretrained and finetuned models for molecular generation are available at "AutoMolDesigner-GUI/program/working_dir/projects", and all datasets for molecular generation and molecular property prediction modeling are available at "AutoMolDesigner-GUI/program/working_dir/datasets".
- The user manual for this software. See Manual.pdf.
- Three trained molecular property prediction models that can be loaded into the software for new data prediction. See AutoGluon-Models.zip.
Files
Manual.pdf
Files
(8.1 GB)
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md5:18b3d32346cacff65eea2668b29d6bc4
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424.9 MB | Preview Download |
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md5:ecf51e9e75a2eb26f74b6a865eaee558
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544.2 MB | Preview Download |
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md5:4b1c236ef928021614e836ea7d1d921f
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2.6 GB | Preview Download |
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md5:98e041b187e4f03d65a9c6139080b7d8
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1.9 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Preprint: https://doi.org/10.1101/2023.09.27.559854 (Other)