Open Babel

openbabel:valencedegree

  1. Git
  2. lp:openbabel
  3. valencedegree
Last commit made on 2019-04-22
Get this branch:
git clone -b valencedegree https://git.launchpad.net/openbabel

Branch merges

Branch information

Name:
valencedegree
Repository:
lp:openbabel

Recent commits

970f4e4... by baoilleach

Replace static methods, or in-place expressions, to calculate the total valence or total degree with calls to the new OBAtom methods.

e949134... by baoilleach

Rename or add Valence and Degree methods of OBAtom

33df57a... by Geoff Hutchison <email address hidden>

Merge pull request #1968 from baoilleach/deprecated

Remove low-hanging deprecated methods

64425dc... by Geoff Hutchison <email address hidden>

Merge pull request #1974 from e-kwsm/update-gromacs-urls

Update URLs of specification of gromacs

44b1ecb... by E Kawashima <email address hidden>

Update URLs of specification of gromacs

58c67b6... by Geoff Hutchison <email address hidden>

Merge pull request #1969 from e-kwsm/gaussian

Update Gaussian format

532ca37... by baoilleach

Merge pull request #1970 from e-kwsm/improve-python

Improve python script

d28440d... by baoilleach

Merge pull request #1971 from yishutu/pybel_with

Make `pybel.Outputfile` compatible with `with` statment

26f1925... by Yi-Shu Tu

Add __entry__ and __exit__ methods to pybel.Outputfile

6b57788... by Eisuke Kawashima <email address hidden>

Improve python script

- `from __future__ import print_function`
- replace deprecated `unittest.TestCase.assertEquals` with
  `assertEqual`, `assertTrue`, or `assertFalse`
- use `obj is None` instead of `obj == None`
- remove modules and functions that are imported but not used