Open Babel

openbabel:MoveAtomClass

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  3. MoveAtomClass
Last commit made on 2017-12-30
Get this branch:
git clone -b MoveAtomClass https://git.launchpad.net/openbabel

Branch merges

Branch information

Name:
MoveAtomClass
Repository:
lp:openbabel

Recent commits

02e9414... by baoilleach

Add missing include to fix Linux build

6f0a0ff... by baoilleach

Port TinkerXYZ to using the new atom class. Get rid of warnings about
unused variables. Minor update to Description string.
Add test for TinkerXYZ, and also for DeleteHydrogens().

bb4bc5f... by baoilleach

Update bindings

77c722b... by baoilleach

Avoid string copy with GetData(const char*)

1d9944f... by baoilleach

Refactor handling of atom classes. Store them as "Atom Class" data on
the atom, rather than in an OBAtomClassData object on the molecule.

7972033... by Geoff Hutchison <email address hidden>

Merge pull request #1592 from nakatamaho/master

Fix wrong spin multiplicity assignment

c11d051... by mmghahremanpour <email address hidden>

Obthermo update patch (#1598)

* updates for obthermo

41c8367... by Geoff Hutchison <email address hidden>

Fix Python3 compatibility (#1737)

Fix Python3 compatibility by using items() instead of itertools

94f963b... by Geoff Hutchison <email address hidden>

Merge pull request #1736 from ghutchis/fix-distgeom-triangles

Fix code error found from @baoilleach compiler warnings

201d477... by Geoff Hutchison <email address hidden>

Merge pull request #1734 from ghutchis/tinker-custom-atom-types

Add support for using atom classes as Tinker atom types.