Welcome to the LVCC module on "Computational design of proteins". The present repository serves as a basis for the work on this module, and should be built upon and improved in order to fulfill the class challenges. The package main class (Molecule) is a directed graph, able to hold and manipulate information in both cartesian and internal coordinates.
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Python 3.8.8 (tested on version 3.8.8)
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The following libraries should be installed:
- numpy (tested on version 1.19.2)
pip install numpy- torch (tested on version 1.8.0)
pip install --pre torch torchvision -fhttps://download.pytorch.org/whl/nightly/cu100/torch_nightly.htmlotorchani- torchani (tested on version 2.2)
pip install torchani -
PyMOL (tested on version 2.3.4) - An activation license for versions 2.x can be found in the module's folder: "pymol-edu-license.lic". If, for some reason, this license does not work, a new one can be downloaded from this website: https://pymol.org/ep, using the following credentials:
USERNAME: jun2021
PASSWORD: betabarrel
- Your favorite IDE (for this module I will use Visual Studio Code 1.54.3)
If you are unable to install one or more of the requirements, please contact jose.manuel.pereira@ua.pt.