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FTrees
: what's new?
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FTrees
: what's new?
- - -
version 5.0
significantly more memory efficient storage of molecules
maximum number of virtual hits increased to 1 million
alignment of
FTrees
and
FTrees-FS
parameters
automated normalization of query (attention: this may lead to different results!)
version 4.2
improved handling of xxl input data files
version 4.1
new Pharmacophore-feature via favorites definition in query SDF
version 4
optimized memory consumption and improved speed
generation of 2D and 3D coordinates on demand
version 3
super fast, runs in parallel using all the CPUs on your computer
no input file size limit, no need to generate
FTrees
descriptor first
beautiful 2D output of molecule-based alignment information
molecule-based alignment can be used as starting point for 3D alignment
returns user defined number of most similar hits
can be used with
KNIME
®
,
Pipeline Pilot
®
, or
MOE
®
, or through Python script
works on fragments with the
FTrees-FS
module
super easy-to-use command line interface — try
--help
to see how it works
version 2
multi-match-search added as an alternative search method (for details
read on here
)
multiple improvements and bug fixes
version 1
first public release of
FTrees
based on the original publication:
Feature trees: A new molecular similarity measure based on tree matching
M. Rarey, J.S. Dixon
J. Comput. Aided. Mol. Des.
,
1998
, 12, pp 471-490
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