[chemfp] 1.1b4 is available

Andrew Dalke dalke at dalkescientific.com
Thu Feb 23 07:53:51 EST 2012


Hi all,

The current chemfp code is stable. As is sadly usual though, the
documentation lags. I'll be working on that over the next couple of
weeks while I travel and go to OpenEye's CUP conference.

In the meanwhile, I've put a fresh beta release on Google Code.
It's at

http://code.google.com/p/chem-fingerprints/downloads/detail?name=chemfp-1.1b4.tar.gz

See the CHANGELOG ( http://code.google.com/p/chem-fingerprints/source/browse/CHANGELOG )
for details. The highlights are

- Support for symmetric searches (uses more memory to double performance)

- New, faster popcount algorithms, including hardware POPCNT for machines which support it.

- OpenMP support for searches with a query arena (single fingerprint searches are not affected)

- Added support for RDKit's Morgan fingerprints and OpenEye's Tree and Circular fingerprints.

- New search results API to simplify dealing with hitlists, improve memory use, and improve performance

Let me know of any problems, or anything you specifically want documented.



Andrew
dalke at dalkescientific.com




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