Bug 823101

Summary:	sci-chemistry/openbabel-3.1.1 version bump
Product:	Gentoo Linux	Reporter:	Andreas Sturmlechner <asturm>
Component:	Current packages	Assignee:	Gentoo Chemistry-Related Packages <sci-chemistry>
Status:	RESOLVED FIXED
Severity:	normal	CC:	andrewammerlaan
Priority:	Normal
Version:	unspecified
Hardware:	All
OS:	Linux
URL:	https://open-babel.readthedocs.io/en/latest/UseTheLibrary/migration.html#migrating-to-3-0
Whiteboard:
Package list:		Runtime testing required:	---

Description Andreas Sturmlechner gentoo-dev

2021-11-11 17:14:54 UTC

See also: https://github.com/openbabel/openbabel/releases/tag/openbabel-3-1-1

3.0.0 release broke API "in a few places", so (sub)slotting needs to be investigated. Release notes:

Code for handling implicit hydrogens and kekulization has been entirely replaced. As well as being accurate, the new approach is much faster.
Speed of reading and writing SMILES has been improved by more than 50-fold.
Removal of the old 'babel' binary in favor of the newer 'obabel' command-line tool.
New improved fragment-based 3D coordinate generation code as part of Google Summer of code 2018/2019. Significantly faster and more accurate: https://doi.org/10.1186/s13321-019-0372-5
(Please cite J. Cheminf. (2019) v11, article 49 if you use the new 3D coordinate generation.)
New API for handling reactions stored as molecules (e.g. Reaction InChI, etc.)
New API for copying part of an OBMol as a substructure
Support for Maestro file format, contributed by Patrick Lorton of Schrodinger
There are an incredible number of improvements, minor features and many bug fixes.


kde-apps/kalzium would have had support since 21.04.0.

Comment 1 Andrew Nowa Ammerlaan gentoo-dev

2021-12-15 10:10:31 UTC

Fixed per https://gitweb.gentoo.org/repo/gentoo.git/commit/?id=1fce6e91e642ac7fe5c3b9f675c54244be423a53