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  1. chemfp preprint available

    I've written a paper describing all aspects of the chemfp project, including the FPS and FPB file formats, methods for fast popcount calculation and similarity search, and the experience of running chemfp as a commercial free software project.

    It's been submitted to a journal. A preprint is available from ChemRxiv …

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  2. chemfp 3.3 released

    Chemfp 3.3 is now available to licensed users. If you are interested in purchasing a chemfp license, email me.

    This release focused on squeezing out even more performance for machines with the POPCNT and AVX2 instruction sets. I believe chemfp is the fastest available single-threaded similarity search program for …

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  3. chemfp 1.5 released

    Chemfp 1.5 is now available for download or through PyPI as pip install chemfp.

    The knearest and count searches are about 10% faster. They now use a fast integer test to reject obvious mismatches before doing the computationally expensive divison operation. This optimization was already available in threshold search …

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  4. New chemfp license options

    Until now chemfp has only been available under the MIT license, which is a permissive free/open source software license.

    This was true for both the 1.x development track, which is available for no cost, and the 3.x track, which was only available after paying for it.

    Chemfp …

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  5. chemfp 1.4 released

    I've just released chemfp 1.4, the newest version of the chemfp 1.x development track.

    This version mostly contains bug fixes and internal improvements. The biggest additions are the fpcat command-line program, support for Dave Cosgrove's 'flush' fingerprintfile format, and support for 'fromAtoms' in some of the RDKit fingerprints …

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  6. chemfp 3.2 released

    I've just released chemfp 3.2, available immediately for paying chemfp customers. If you are interested in purchasing a chemfp license, email me.

    This version mostly contains bug fixes and internal improvements. The biggest additions are support for Dave Cosgrove's 'flush' fingerprint file format, and support for 'fromAtoms' in some …

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  7. chemfp_converters-0.9 released

    I've released chemfp_converters, a package to convert between the chemfp formats and other fingerprint file formats.

    • The command-line tools fs2fps and fps2fs convert from/to Open Babel's "FastSearch" format.

    • The command-line tools flush2fps and fps2flush convert from/to Dave Cosgrove's "flush".

    • The command-line tools fpbin2fps and fps2fpbin convert from/to …

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