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Remove commented-out code.

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Addresses https://github.com/Electrostatics/apbs-pdb2pqr/pull/605#discussion_r446542582

Also fix ugly non-PEP8 code to address https://github.com/Electrostatics/apbs-pdb2pqr/pull/605#discussion_r446543544
This commit is contained in:
Nathan Baker
2020-06-27 09:39:59 -07:00
parent 4197c14cac
commit 0ee632b7c4
1 changed files with 3 additions and 4 deletions
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7
pdb2pqr/pdb2pqr/main.py
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@@ -436,11 +436,10 @@ def non_trivial(args, protein, definition, is_cif):
protein.remove_hydrogens()
pka_df, pka_filename = run_propka(args, protein)
protein.apply_pka_values(forcefield_.name, args.ph, dict(zip(pka_df.group_label, pka_df.pKa)));
protein.apply_pka_values(
forcefield_.name, args.ph,
dict(zip(pka_df.group_label, pka_df.pKa)))
# _LOGGER.error("\n" + str(pka_df))
# raise NotImplementedError(
# "PROPKA not implemented. See %s" % pka_filename)
elif args.pka_method == "pdb2pka":
_LOGGER.info("Assigning titration states with PDB2PKA.")
raise NotImplementedError("PDB2PKA not implemented.")