CAT 0.5 #42

BvB93 · 2019-07-12T11:00:00Z

CAT has been split into 3 seperate packages (see Decouple CAT from Database and Ligand Dissociation #39):
- CAT: A collection of tools designed for the automatic construction of composite chemical compounds.
- Nano-CAT: A collection of tools for the analysis of nanocrystals.
- Data-CAT: A databasing framework for the Compound Attachment Tools package (CAT).
Docstrings have been changed into NumPy style.
Added typehints.
Added the CAT.SettingsDataFrame and CAT.SettingsSeries classes.
Added more tests.
Cleaned up all input-parsing related modules.
Custom function groups (i.e. SMILES strings) can now be specified in the input
under the optional.ligand.functional_groups key (see Give the user control over functional group recognition #13).

* Docstrings have been changed into NumPy style. * Added typehints. * Added the :class:`.PropertiesDataFrame` class.

Bas van Beek and others added 30 commits June 27, 2019 16:15

WiP: CAT 0.5.0

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WiP

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WiP: CAT 0.5

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* Docstrings have been changed into NumPy style. * Added typehints. * Added the :class:`.PropertiesDataFrame` class.

Update

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Update ligand_solvation.py

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Update ligand_solvation.py

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Moved the analyses modules to nano-CAT

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Update mol_import.py

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Update

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Merge branch 'CAT_0.5' of https://github.com/BvB93/CAT into CAT_0.5

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Update ligand_opt.py

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Update base.py

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WiP: CAT 0.5

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Bug fixes

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Update ligand_attach.py

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Changed import names of Data-CAT and Nano-CAT

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Module-level docstring updates

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WiP: Introduction of more tests

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Update test_frozen_settings.py

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Update assertion_functions.py

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Update ligand_opt.py

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Bug fixes and improved mongodb interaction

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Update input_sanitizer.py

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Update input_settings.yaml

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Fixed import path

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Update

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WiP: Overhaul of the input parser

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Update input_sanitizer_v2.py

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Update CHANGELOG.rst

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WiP: Input sanitizer overhaul

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BvB93 and others added 23 commits July 12, 2019 13:33

Update setup.py

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Update setup.py

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Bug fixes

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Fixed tests

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Fixed documentation

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Update conf.py

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Update requirements.txt

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Update setup.py

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Update conf.py

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Update conf.py

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Update conf.py

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Reverted back to sphinx 1.8

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Added a readthedocs configuration file

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Moved a couple of files

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Update

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Update readthedocs.yaml

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Update readthedocs.yaml

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Removed mocking

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Update CHANGELOG.rst

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Update conf.py

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Merge branch 'master' into CAT_0.5

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Changed sphinx version to >=2.0; set html4_writer to True

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Update requirements.txt

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BvB93 merged commit fb398fa into master Jul 12, 2019

BvB93 deleted the CAT_0.5 branch July 12, 2019 14:40

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CAT 0.5 #42

CAT 0.5 #42

BvB93 commented Jul 12, 2019 •

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CAT 0.5 #42

CAT 0.5 #42

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BvB93 commented Jul 12, 2019 •

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