/proteoxystis

Primary LanguagePythonGNU General Public License v3.0GPL-3.0

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Proteoxystis - Crystal solvent prediction for XRay Crystallography

Under Construction, does not work

Given the DNA sequence, predicts a set of likely solvents for that protein.

Protexystis is a deep neural network, trained on PDB data, that predicts the solvents that are most likely to crystallize the protein sequence specified in a fasta file.

Determining structure

  • install package with pip install protexystis.
  • run prediction with protex sequence.fa. The output is a list of predicted solvents. sequence.fa is a dna? or protein? sequence.

Training the model and updating the package

  • clone the repo
  • use the scripts in the run directory to
    1. Get the data from PDB
    2. Sanitize the data
    3. Train the model
    4. Update the package with new training data
    5. Use maintainernotes to publish package