Changes
v0.6.2 ~ v0.6.3
Bug fix
some minor fixes.
v0.6.1
Breaking change
GaussianNLLLoss
has been removed fromxenonpy.model.training.loss
. ( #249 )
v0.6.0
Bug fix
Fix a bug in the
Scaler
class. ( #243 )
New features
Add
average
option to theclassification_metrics
function. Now users can decide how to calculate scores for multilabel tasks. ( #240 )Add
only_best_states
option to thePersist
class. IfTrue
,Persist
will only save the best state to reduce the storage space. ( #233 )Add
warming_up
option to theValidator
class. ( #238 )
v0.5.2
Bug fix
some minor fixes.
v0.5.1
Bug fix
update the pip install dependencies in
requirements.txt
. ( #226 )
Enhance
v0.5.0
Breaking change
Replace
xenonpy.datatools.BoxCox
withxenonpy.datatools.PowerTransformer
. ( #222 )
New features
Add
xenonpy.datatools.PowerTransformer
to provide yeo-johnson and box-cox transformation through thesklearn.preprocessing.PowerTransformer
. ( #222 )Add new contribution
ISMD
by Qi, a new class ofBaseProposal
that allows generation of molecules based on virtual reaction of reactants in a predefined reactant pool. ( #208 )Add classifier training support for the
xenonpy.model.Trainer
. ( #184 )Add
IQSPR4DF
to supportpandas.DataFrame
input to iQSPR.Add
LayeredFP
,PatternFP
, andMHFP
(new rdkit fingerprints).
Enhance
BaseFeaturizer.transform
now supportspandas.DataFrame
as input where relevant columns for descriptor calculation can be specified throughtarget_col
.BaseDescriptor.transform
andBaseLogLikelihoodSet.log_likelihood
now automatically check if any group names occur in the inputpandas.DataFrame
column names. If not, the entirepandas.DataFrame
will be passed to the correspondingBaseFeaturizer
andBaseLogLikelihood
, respectively.Allow using custom elemental information matrix in
xenonpy.descriptor.Compositions
descriptor. ( #221 )Use
joblib.parallel
as default parallel backend. ( #191, #220 )Splliter.split
method now support python list as input. ( #194 )Allow user specific index for
DescriptorHeatmap
. ( #44 )Allow control of number of layers to be extracted in
FrozenFeaturizer
. ( #174 )bit_per_entry
option is added toRDKitFP
andAtomPairFP
to allow control of number of bits to represent one fingerprint entry.counting
option is added toRDKitFP
,AtomPairFP
,TopologicalTorsionFP
,FCFP
andECFP
to support returning counts of each fingerprint entry.Column names of
DescriptorFeature
is updated to be consistent with the rdkit naming.
Infrastructure improve
v0.4.2
Bug fix
Enhance
v0.4.0
Breaking change
Remove
xenonpy.datatools.MDL
.Remove
xenonpy.model.nn
modules. Part of them will be kept until v1.0.0 for compatible.
New features
Add
xenonpy.mdl
modules for XenonPy.MDL access.Add
xenonpy.model.training
modules for model training.
v0.3.6
Breaking change
Renamed
BayesianRidgeEstimator
toGaussianLogLikelihood
.Removed the
estimators
property fromBayesianRidgeEstimator
.Added
predict
method intoGaussianLogLikelihood
.
v0.3.5
Enhanced
Added version specifiers to the requirements.txt file.
v0.3.4
Bug fix
Fixed a critical error in
BayesianRidgeEstimator
when calculating the loglikelihood. ( #124 )
v0.3.3
Bug fix
fix mp_ids.txt not exist error when trying to build the sample data using
preset.build
.
v0.3.2
Enhanced
Updated sample codes.
Added progress bar for ngram training. ( #93 )
Added error handling to NGram when generating new SMILES. ( #97 )
CI
v0.3.1
Enhanced
Added tutorials for main modules. ( #79 )
v0.3.0
Breaking changes:
Removed Built-in data
mp_inorganic
,mp_structure
,oqmd_inorganic
andoqmd_structure
. ( #12, #20 )Renamed
LocalStorage
toStorage
.
Enhanced
Added error handling for
IQSPR
. ( #69 )Added error handling for
BaseDescriptor
andBaseFeaturizer
. ( #73 )Added featurizer selection function. ( #47 )
New Features
v0.2.0
Descriptor Generator:
Added
xenonpy.descriptor.Fingerprint
descriptor generator. ( #21 )Added
xenonpy.descriptor.OrbitalFieldMatrix
descriptor generator. ( #22 )
API Changes:
Allowed
BaseDescriptor
class to use anonymous/renamed input. ( #10 )