diff --git a/navicat_marc/molecule.py b/navicat_marc/molecule.py index 41d6044..6526264 100755 --- a/navicat_marc/molecule.py +++ b/navicat_marc/molecule.py @@ -497,6 +497,14 @@ def from_file(self, filename, noh=True): energy = None except AttributeError: energy = None + if "Energy:" in title and energy is None: + try: + etitle = title.split(":")[1].split(" ")[1].rstrip() + energy = float(etitle) * ha_to_kcalmol + except ValueError: + energy = None + except AttributeError: + energy = None if "Eopt" in title and energy is None: try: etitle = title.split("Eopt")[-1].rstrip() @@ -586,6 +594,14 @@ def from_lines(self, lines, noh=True): energy = None except AttributeError: energy = None + if "Energy:" in title and energy is None: + try: + etitle = title.split(":")[1].split(" ")[1].rstrip() + energy = float(etitle) * ha_to_kcalmol + except ValueError: + energy = None + except AttributeError: + energy = None if "Eopt" in title and energy is None: try: etitle = title.split("Eopt")[-1].rstrip()