From c88061e700ba7c52e8b789dae86896e988ac694c Mon Sep 17 00:00:00 2001 From: jessbade Date: Wed, 7 Feb 2024 14:59:55 -0800 Subject: [PATCH] Add docstring, typehint, todo to TINKER parsing --- isicle/parse.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/isicle/parse.py b/isicle/parse.py index 3a84934..ec6ca97 100644 --- a/isicle/parse.py +++ b/isicle/parse.py @@ -973,7 +973,7 @@ def load(self, path: str): self.contents = f.readlines() self.path = path - def _parse_energy(self): + def _parse_energy(self) -> list: """ Parse the energy from TINKER simulation """ @@ -997,7 +997,7 @@ def _parse_energy(self): def _parse_conformers(self): """ - Add docstring + Parse the conformers from TINKER simulation """ conffile = open(self.path.split(".")[0] + ".arc", "r") @@ -1076,7 +1076,7 @@ def parse(self): result["energy"] = self._parse_energy() except: pass - + # TODO no self._parse_charge code try: result["charge"] = self._parse_charge() except: