martimunicoy / peleffy

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

Home Page:https://martimunicoy.github.io/peleffy

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Multiple molecules in the input PDB file

laumalo opened this issue · comments

Description

Allow an input PDB file with multiple molecules and the selection of the desired molecule or molecules to parameterize based on their chain.

Solution

Add a PBD class to handle multiple molecule in the same input PDB file.