schrodinger.application.matsci.polymer module¶
Module containing functionalities related to polymers
Copyright Schrodinger, LLC. All rights reserved.
-
schrodinger.application.matsci.polymer.
create_polymer_name
(mol)[source]¶ Create a polymer name for the passed molecule by finding its monomers. Returns None if the molecule is not a polymer or has unexpected composition, e.g. more than one initiator. The format is “a-{initiator}-w-{terminator}-poly({list of other monomers})” Example: a-chloro-w-fluoro-poly(caprolactam-chloroprene)
- Parameters
mol (structure._Molecule) – The molecule to get the name for
- Return type
str or None
- Returns
The polymer name, or None if the molecule is not a polymer
-
schrodinger.application.matsci.polymer.
find_polymer_species
(structs)[source]¶ Convenience function to find polymer species in the passed structures. Molecules that are not polymers are grouped by SMILES. See
clusterstruct.find_species
for more information- Parameters
structs (iterable) – The structures to get species for
- Return type
dict
- Returns
Keys are unique SMILES strings or group names for species, values are SpeciesData objects for that species