Hi all,
I've just released a package which converts different fingerprint file formats from/to chemfp's FPS format. The programs fs2fps and fps2fs support conversion from/to Open Babel's "FastSearch" format. I don't think there are many people who need this sort of conversion, but if you are one, give it a try and let me know. If you are only working with FastSearch files then you still might be interested in using fs2fps to see what's inside of your .fs file, either by converting it to an FPS file, or by using the --dump option, which gives more details about the header and shows the structure record offset for each fingerprint. Here's an example: % fs2fps --dump ~/databases/chembl_23.fs | head -11 ** Header from '/Users/dalke/databases/chembl_23.fs'. Header length: 284 #entries: 1727112 #words/fp: 32 (#bits/fp: 1021) Open Babel fingerprint type: 'FP2' chemfp fingerprint type: 'OpenBabel-FP2/1' datafile filename: 'chembl_23.sdf.gz' ** End of header. Start of fingerprint records. index offset fingerprint 0 0 20000120200a0010402006040c00000064000000000220c80080104c03104c010000410000488021808002180a000000000020001800200084348082000802010c000c000320020409000000080000041000017004cb1000934000000001000088801200000100401020000420020029100f8010000900800008010002000300 1 978 0022812100400060190046000600000c00010010000201400002000001100400180010128303002320062c30000c002001020040180080000100000e000800140c000c0000001a85092814001280011e003807501080202082430b00800960840c0000202020010010000002c2020004500c9005000010000074000102000304 The code is available from http://dalkescientific.com/releases/chemfp_converters-0.9.tar.gz . The project home page is https://bitbucket.org/dalke/chemfp_converters . Best regards, Andrew da...@dalkescientific.com ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
