index
:
lazar
ORN
development
eNM
feature/pure
feature_classes
fminer
loael-paper
master
mutagenicity-paper
mutanew
single-input-file
triples_data_entries
without_mongodb
Ruby libraries for the lazar predictive toxicology framework
summary
refs
log
tree
commit
diff
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author
committer
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path:
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lib
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compound.rb
Age
Commit message (
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Author
2016-02-09
pls regression
Christoph Helma
2016-01-08
mg-mmol conversion fixed
Christoph Helma
2015-11-09
leave one out validation implemented
Christoph Helma
2015-11-04
Merge branch 'development' of github.com:opentox/lazar into development
Christoph Helma
2015-11-04
neighbor search delegated to database backend
Christoph Helma
2015-10-29
Removed comment.
davor
2015-10-29
Added molecular weight to compound and mg conversions
davor
2015-10-29
check for whitespaces in smiles
Christoph Helma
2015-10-29
avoid duplicated obconversion in from_smiles
gebele
2015-10-07
generalised fingerprints
Christoph Helma
2015-09-23
validations fixed (all models were executed with default parameters)
Christoph Helma
2015-09-17
neighbor calculation moved to Compound class
Christoph Helma
2015-09-16
generic openbabel fingerprints
Christoph Helma
2015-09-10
tests fixed (crossvalidations may fail due to memory constraints)
Christoph Helma
2015-08-27
Initial GUI for Nestec models
Christoph Helma
2015-08-25
Experiments added
Christoph Helma
2015-08-24
Model::Prediction with tests, initial indexes
v0.0.8
Christoph Helma
2015-08-19
name conversion fixed
v1.0.0beta1
Christoph Helma
2015-08-19
hydrogens added for 3d generation
Christoph Helma
2015-08-19
libfminer rpath fixed, installation instructions
Christoph Helma
2015-08-18
initial installation fixes, installs on Debian 3.16.7
ch
2015-08-13
majority of tests working
Christoph Helma
2015-08-13
OpenBabel can (canonical smiles) instead of inchi as internal identifier to a...
Christoph Helma
2015-08-10
algorithm libraries added, fminer tests pass
Christoph Helma
2015-08-10
transfer to new git project started
Christoph Helma
2015-08-09
customized prediction algorithms implemented
Christoph Helma
2015-08-07
initial k-nn weighted average implementation
Christoph Helma
2015-07-31
intermediary commit
Christoph Helma
2015-07-31
descriptor tests working
Christoph Helma
2015-07-27
reasonable query performace for data_entries
Christoph Helma
2015-07-22
mongo batch import workaround
Christoph Helma
2015-07-19
lazar predictions working in principle
Christoph Helma
2015-07-18
dataset tests pass
Christoph Helma
2015-07-12
initial dataset tests
ch
2014-10-10
fix error msg
mguetlein
2013-07-10
subjectids partially removed
Christoph Helma
2013-07-04
Algorithm::Generic and Model::Generic classes.
Christoph Helma
2013-07-02
Algorithms and Models are modules instead of classes.
Christoph Helma
2013-06-19
openbabel requirement removed. initial descriptor classes.
Christoph Helma
2013-06-10
Merge branch 'development' of github.com:opentox/opentox-client into development
Christoph Helma
2013-06-06
commenting cid, chemblid, and match_hits
Martin Gütlein
2013-06-03
Merge branch 'development' of github.com:opentox/opentox-client into development
Christoph Helma
2013-06-03
make yard documentation full yard 0.8.6.1 compatible
rautenberg
2013-05-29
Merge branch 'development' of github.com:opentox/opentox-client into development
Christoph Helma
2013-05-29
modification date inserted at client to improve performance
Christoph Helma
2013-05-28
Replacing tab with two spaces.
davor
2013-05-15
require openbabel
gebele
2013-03-26
code cleanup and refactoring.
Christoph Helma
2013-01-23
url_for removed
Christoph Helma
2012-09-11
Updated match routines
Andreas Maunz
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