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Added new PDBContainer methods #38

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merged 5 commits into from
Jul 1, 2020
Merged

Added new PDBContainer methods #38

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50b0e6f
Added a function for converting property datasets into DataFrames
Jul 1, 2020
6691dc5
Added new `PDBContainer` methods
Jul 1, 2020
e77658a
Update CHANGELOG.rst
Jul 1, 2020
417b050
Update __init__.py
Jul 1, 2020
5a4397e
Updated tests
Jul 1, 2020
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4 changes: 4 additions & 0 deletions CHANGELOG.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -13,6 +13,10 @@ This project adheres to `Semantic Versioning <http://semver.org/>`_.
* Cleaned up the `Database` class.
* Ensure that all content written to the .csv files is also written to the .hdf5 file.
* Pass the `"logger"` group directly to the `hdf5_log` functions.
* Added `prop_to_dataframe()`, a function for converting property Datasets into DataFrames.
* Added set-based methods to `PDBContainer`: `.union()`, `.intersection()`,
`.difference()` & `.symmetric_difference()`.
* Added `PDBContainer.concatenate()`.


0.4.0
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12 changes: 10 additions & 2 deletions dataCAT/__init__.py
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Expand Up @@ -17,7 +17,7 @@

from .df_proxy import DFProxy
from .property_dset import (create_prop_group, create_prop_dset, update_prop_dset,
validate_prop_group)
validate_prop_group, prop_to_dataframe)
from .hdf5_log import create_hdf5_log, update_hdf5_log, reset_hdf5_log, log_to_dataframe
from .pdb_array import PDBContainer
from .context_managers import OpenLig, OpenQD
Expand All @@ -29,11 +29,19 @@

__all__ = [
'CAT_VERSION', 'NANOCAT_VERSION', 'DATACAT_VERSION',

'functions', 'testing_utils', 'dtype', 'create_database',

'create_hdf5_log', 'update_hdf5_log', 'reset_hdf5_log',
'create_prop_group', 'create_prop_dset', 'update_prop_dset', 'validate_prop_group',

'create_prop_group', 'create_prop_dset', 'update_prop_dset',
'validate_prop_group', 'prop_to_dataframe',

'DFProxy',

'PDBContainer',

'OpenLig', 'OpenQD',

'Database',
]
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