Hi RDKit'ers, I've just released new versions of chemfp. Version 1.6 is the no-cost/open source version, and 3.4 is the commercial version.
The goal of chemfp 1.6 is to provide a good performance baseline for evaluating new Tanimoto search programs. This release is about 10-20% faster than chemfp 1.5. I believe it is the fastest no-cost/open source search program available for CPUs. It can be installed with: python -m pip install chemfp --upgrade However, it only supports Python 2.7, which means it's only useful for legacy RDKit installations. On the other hand, chemfp 3.4 supports Python 2.7 and Python 3.6+, is faster, and has many more features than chemfp 1.6, including a "toolkit" I/O abstraction to handle reading/writing structures to/from a file or a string. The comprehensive documentation is at: https://chemfp.readthedocs.io/en/latest/ See the "What's New" section for a list of changes over time. Chemfp 3.4 is available with academic and commercial (proprietary) licenses, both for pre-compiled binary packages which work on most Linux-based OSes, and for an option also get source code access. Open source licensing is still available, as the most expensive option. With this release I am making those pre-compiled packages available for anyone to download under a base license agreement for in-house use, which limits or restricts access to some features: • fingerprint arenas may not be larger than 50,000 fingerprints; • in-memory arena searches may not have more than 50,000 queries or targets; • FPS searches may not have more than 20 queries; • Tversky search is disabled; • writing FPB files is disabled. These can be enabled with a valid license key. There's a special waiver which lets you use this version of chemfp to generate FPS files for any purpose, including commercial use. (This also gives a way for chemfp 1.6 to be a useful benchmark baseline even with new data sets and fingerprint types.) See https://chemfp.com/license/ for details, or to get started: python -m pip install chemfp -i https://chemp.com/packages/ --upgrade A one-year no-cost license key for the pre-compiled packages is also now available for academics. Contact me if you have questions or are interested in evaluating or licensing chemfp. Andrew da...@dalkescientific.com _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
