Tuesday, June 30, 2020

An example of packaging deep learning model "AIGenMols" for MolAICal

1. Introduction
Sometimes, the "AIGenMols" of MolAICal (https://doi.org/10.1093/bib/bbaa161) have not good compatibility in Linux operating system. In this case, it needs to generate the binary "AIGenMols" again. In this tutorial, the ORGAN (https://github.com/gablg1/ORGAN) is chosen for the installation of “AIGenMols”. Besides, you can build the "AIGenMols" from your trained deep learning model.

2. Materials

2.1. Software requirement
1) MolAICal: https://molaical.github.io
2) Anaconda: https://www.anaconda.com


You can choose the free version of individual edition of Anaconda. The version of Anaconda should be chosen based on Pyhon 3.x rather than Python 2.x, etc.

2.2. Example files
1) All the necessary tutorial files are downloaded from:
https://github.com/MolAICal/specialtopic/tree/master/012-AIGenMols


For more detailed procedures, please go to https://molaical.github.io, and click the section named "Tutorials" in the left part of webpage. Once "Tutorials" open, you can freely find pdf file about this tutorial (see Figure 1):
                                                        Figure 1

You can repeat this tutorial according to the content of pdf file.