Changes in version 1.6.0:
NEW FEATURES
o Removed almost all C/C++ code, so compiling on different platforms
is easier
o New LSH algorithm based on Annoy library produced by Spotify
(https://github.com/spotify/annoy).
o Performance tests are now based on Rank Based Overlap measure
(http://www.williamwebber.com/research/papers/wmz10_tois.pdf).
UPGRADING
o LSH parameters have changed. See man pages for eiQuery and eiCluster
for details
o loadLSHData and freeLSHData are deprecated and no longer do
anything. See man pages for details.
Changes in version 1.4.0:
NEW FEATURES
o eiCluster can now cluster subsets of database
o use new features in ChemmineR to store duplicate descriptors only
once.
o embedded descriptors now stored in database and the matrix file is
written out only as needed by LSH to create an index.
UPGRADING
o Database schema changes make this version incompatible with version
1.2 an earlier. Existing databases will need to be re-loaded.
Changes in version 1.2.0:
NEW FEATURES
o speed improvements
o ieInit now accepts a SNOW cluster for parallel inserts
o allow compounds to be updated in-place by name
o eiQuery can now return similarity values instead of distances
Changes in version 1.0.0:
NEW FEATURES
o The eiR packages introduces efficient methods for accelerating
structure similarity searches and clustering of very large compound
datasets. The acceleration is achieved by applying embedding and
indexing techniques to represent chemical compounds in a
high-dimensional Euclidean space and to employ ultra-fast
pre-screening of the compound dataset using the LSH-assisted
nearest neighbor search in the embedding space. This method can
drastically reduce the search time of large databases, by a factor
of 40–200 fold when searching for the 100 closest compounds to a
query.