17 Commits

Author	SHA1	Message	Date
Greg Landrum	37234afa62	passes tests	2016-01-18 10:42:04 +01:00
Greg Landrum	c0a820fb87	tversky basics work; still need better testing at the FPB level	2016-01-18 10:15:05 +01:00
Greg Landrum	3130578930	additional tests	2016-01-12 12:09:56 +01:00
Greg Landrum	606ae353ca	stop reading in all Ids when in lazy mode	2016-01-12 12:09:56 +01:00
Greg Landrum	700c59ff37	Add doxygen docs ... Add ExplicitBitVect versions of a few of the methods Update a couple of copyrights	2016-01-12 12:09:56 +01:00
Greg Landrum	438c1b217b	add fingerprint contains searches (to support SSS screening)	2016-01-12 12:09:55 +01:00
Greg Landrum	9d26882286	comments	2016-01-12 12:09:55 +01:00
Greg Landrum	88826aea7b	add (and test) functions for converting byte arrays to bitsets and back	2016-01-12 12:09:55 +01:00
Greg Landrum	5af208a1e4	add a lazy mode that does not need to read in the whole database	2016-01-12 12:09:54 +01:00
Greg Landrum	9ae728ef5c	remove the topN arg since it isn't being used and won't save time anyway	2016-01-12 12:09:54 +01:00
Greg Landrum	50e925a478	further lessening of memory management stupidity	2016-01-12 12:09:54 +01:00
Greg Landrum	8722043df8	add nBits() method ... add getTanimotoNeighbors() method	2016-01-12 12:09:54 +01:00
Greg Landrum	2e9063964e	add getBytes(), test tanimoto	2016-01-12 12:09:53 +01:00
Greg Landrum	ca8ef113d4	parse popcounts and make them accessible	2016-01-12 12:09:53 +01:00
Greg Landrum	3813e9c802	we can now also read IDs	2016-01-12 12:09:53 +01:00
Greg Landrum	d17f4ca8f1	fingerprints are now properly read in	2016-01-12 12:09:53 +01:00
Greg Landrum	773f6b0432	backup	2016-01-12 12:09:53 +01:00