General usage

Simply create an object of the class PolymerSmiles using your PSMILES string. The object has functions to compute properties or manipulate the PSMILES string. For example, canonicalize a PSMILES string with

>>> from psmiles import PolymerSmiles as PS
>>> ps = PS("C(c1ccccc1)(C[*])[*]")
>>> ps.canonicalize
[*]CC([*])c1ccccc1

If you work in a Jupyter notebook, this will also show the chemical drawing. Check out the other examples.

Get the polyBERT fingerprint with

>>> from psmiles import PolymerSmiles as PS
>>> ps = PS("C(c1ccccc1)(C[*])[*]")
>>> ps.fingerprint("polyBERT")
[fingerprint]

Get the two dimers of the PSMILES string

>>> from psmiles import PolymerSmiles as PS
>>> ps = PS("C(c1ccccc1)(C[*])[*]")
>>> ps.dimer(0)
[*]C(CCC([*])c1ccccc1)c1ccccc1
>>> ps.dimer(1)
[*]CC(CC([*])c1ccccc1)c1ccccc1

Create an alternating copolymer

>>> from psmiles import PolymerSmiles as PS
>>> ps1 = PS('[*]CC[*]')
>>> ps2 = PS('[*]CCO[*]')
>>> ps1.alternating_copolymer(ps2, [0,0])
[*]CCCCO[*]

See the test_book.ipynb at GitHub or directly open it in Colab for more examples.