Thursday, 24 October 2019

Open Babel 3.0 released

As announced by Geoff on the mailing list, Open Babel 3.0 is now available for download:

I'm pleased to announce the release of Open Babel 3.0.0 [finally]:

This release represents a major update and is strongly recommended for all users.

It also removes deprecated components and breaks the API in a few places. For information on migrating from the previous version, please see:
https://open-babel.readthedocs.io/en/latest/UseTheLibrary/migration.html#migrating-to-3-0

We intend to move to semi-annual releases in Spring and Fall, with bug fix releases as needed.

A sample of major new features:
  • 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.

For a full list of changes and to download source packages:
https://open-babel.readthedocs.io/en/latest/ReleaseNotes/ob300.html
https://github.com/openbabel/openbabel/releases

Thanks to a cast of many for this release, particularly including Noel O'Boyle:
aandi, adalke (Andrew Dalke), adamjstewart (Adam J. Stewart), afonari (Alexandr Fonari), artoria2e5 (Mingye Wang), baoilleach (Noel O’Boyle), barrymoo (Barry Moore), bbucior (Ben Bucior), boryszef (Borys Szefczyk), camannguyen (An Nguyen), cmanion (Charles A. Manion), cowsandmilk (David Hall), cstein (Casper Steinmann), derekharmon (Derek Harmon), djhogan (Daniel Hogan), dkoes (David Koes), e-kwsm (Eisuke Kawashima), eloyfelix (Eloy Felix), fredrikw (Fredrik Wallner), ghutchis (Geoff Hutchison), hille721 (Christoph Hille), hseara (Hector Martinez-Seara), jasonychuang (Jason Huang), jeffjanes (Jeff Janes), johnmay (John Mayfield), katrinleinweber (Katrin Leinweber), keipertk (Kristopher Keipert), kyle-roberts-arzeda, langner (Karol M. Langner), lorton (Pat Lorton), mcs07 (Matt Swain), merkys (Andrius Merkys), mkrykunov, mmghahremanpour (Mohammad Ghahremanpour), mwojcikowski (Maciej W√≥jcikowski), n-yoshikawa (Naruki Yoshikawa), nakatamaho (Nakata Maho), nsoranzo (Nicola Soranzo), oititov (Titov Oleg), orex (Kirill Okhotnikov), pbecherer (Paul Becherer), peawagon (Jen), philthiel (Philipp Thiel), psavery (Patrick Avery), rmeli (Rocco Meli), serval2412 (Julien Nabet), sunoru, susilehtola (Susi Lehtola), tgaudin (Th√©ophile Gaudin), theavey (Thomas Heavey), timvdm (Tim Vandermeersch), torcolvin (Tor Colvin), wojdyr (Marcin Wojdyr), xomachine (Dmitriy Fomichev), yishutu (Yi-Shu Tu)
If you haven't already been using the development version, now's the time.

No comments: