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cmelab / polybinder

Initialization of thermoplastic polymer systems to simulate thermal welding
GNU General Public License v3.0
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Switch polymer building step from the DeepSMILES generator to mBuild #41

Closed chrisjonesBSU closed 3 years ago

chrisjonesBSU commented 3 years ago

While the DeepSMILES generator worked, it's not really the correct way of using SMILES strings.

The process in the _pack random_sequence and build_molecule functions shouldn't be too different.

chrisjonesBSU commented 3 years ago

Also, we should make sure the monomer's have names that might help with using infer_residues during the ff application process.