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 …read more
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 …read more
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 …read more
I made a minor release of the chemfp_converters package for better chemfp integration. If chemfp_converters is installed then chemfp will use it to read and write flush files.
You can download chemfp_converters-0.9.1.tar.gz or use pip to install or upgrade chemfp from PyPI.
The changes are:
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 …