diff --git a/navicat_marc/helpers.py b/navicat_marc/helpers.py index 352dc22..084f62e 100755 --- a/navicat_marc/helpers.py +++ b/navicat_marc/helpers.py @@ -105,7 +105,7 @@ def molecules_from_file(filename, scale_factor=1.10, noh=True): def processargs(arguments): input_list = sys.argv input_str = " ".join(input_list) - version_str = "0.2.2" + version_str = "0.2.3" mbuilder = argparse.ArgumentParser( prog="navicat_marc", description="Analyse conformer ensembles to find the most representative structures.", diff --git a/navicat_marc/molecule.py b/navicat_marc/molecule.py index 2b62eec..a681977 100755 --- a/navicat_marc/molecule.py +++ b/navicat_marc/molecule.py @@ -507,7 +507,7 @@ def from_file(self, filename, noh=True): energy = None if "Energy:" in title and energy is None: try: - etitle = title.split(":")[1].split(" ")[1].rstrip() + etitle = title.split(":")[1].strip() energy = float(etitle) # * ha_to_kcalmol except ValueError: energy = None diff --git a/pyproject.toml b/pyproject.toml index 11dcc53..57a0626 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta" [project] name = "navicat_marc" -version = "0.2.2" +version = "0.2.3" authors = [ { name="R. Laplaza", email="rlaplaza@duck.com" }, ] diff --git a/setup.py b/setup.py index 6fd66d4..0dcd0d9 100755 --- a/setup.py +++ b/setup.py @@ -12,7 +12,7 @@ setup( name="marc", packages=["navicat_marc"], - version="0.2.2", + version="0.2.3", description="Modular Analysis of Representative Conformers", long_description=long_description, long_description_content_type="text/markdown",