Add new custom monomer

[mikelj25]

Hi,

Thanks for this great library! it's extremely helpful.

I have several custom monomers that i would like to insert to the monomers bank and use them for peptide design, is there any documentation for how to address that issue?

I see that there are several files in data folder that (i guess) should be updated to include new monomers, but how exactly should i populate these files is a bit confusing for me. Especially the monomers.pdf - i understated that i need to generate sdf like data for each molecule i want to add, but the metadata with its abbreviations is not completely understood by me.

Hope it was clear enough and many thanks in advance for your help

[varontron]

I have solved this problem in two ways:

1. replace the monomers.sdf in site-packages/pyPept/data before import
2. load a custom monomers.sdf as a python module on-the-fly:

      import importlib.util
      with(open("/path/to/custom_monomers.sdf","r")) as f:
        monomers = f.read()
      path = pathlib.Path(tempfile.gettempdir()) / "monomers"
      os.makedirs(path, exist_ok=True)
      with open(f"{path}/__init__.py", 'w') as f:
        f.write('')
      with(open(f"{path}/monomers.sdf", 'w')) as f:
        f.write(monomers)
      spec = importlib.util.spec_from_file_location('monomers', '/tmp/monomers/__init__.py')
      mod = importlib.util.module_from_spec(spec)
      sys.modules['monomers'] = mod
      seq = Sequence(biln, path='monomers')