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Mol descriptors #304
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Mol descriptors #304
Commits on Jan 26, 2023
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MolecularDescriptors class for AtomicResultProperties descriptors
attribute
dr-marsmm committedJan 26, 2023 Configuration menu - View commit details
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Commits on Feb 8, 2023
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added stereochemistry to MolecularDescriptors
dr-marsmm committedFeb 8, 2023 Configuration menu - View commit details
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Commits on Feb 21, 2023
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stereochemistry, aromaticity, ring_info and gasteiger charges in
MolecularDescriptors
dr-marsmm committedFeb 21, 2023 Configuration menu - View commit details
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Commits on Feb 22, 2023
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full list of 2D and 3D molecular descriptors with refs
dr-marsmm committedFeb 22, 2023 Configuration menu - View commit details
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Commits on Feb 23, 2023
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dr-marsmm committed
Feb 23, 2023 Configuration menu - View commit details
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Commits on Mar 26, 2023
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Dropped support for dead Python 3.6. Minimum supported Python is now …
…3.7. Updated CONTRIBUTING.md to contain detailed instructions for developers on how to contribute. Fixed broken code that failed to prepend the "v" to version numbers. Updated CI to run without conda and using only packages defined in setup.py. CI is now much faster and runs the same way for local developers and GitHub Actions. Added test.sh and format.sh to devtools/scripts for easy execution of formatting and testing. Formatted all code with black. Sorted imports with isort. Added pre-commit to repo so code formatting, linting, and testing will all run as part of regular git workflow.
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Commits on Mar 27, 2023
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Commits on Apr 25, 2023
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Updated setup.py -> pyproject.toml with poetry build backend. Fully d…
…efined package dependencies. Removed --validate tests. Added scripts/build_docs.sh and removed Makefile for /docs. Flattened docs directory. Removed setup.py in favor of pyproject.toml and poetry build system. Removed LGTM and travis-ci code.
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Commits on Apr 27, 2023
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Commits on May 2, 2023
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Make sure extras is initialized as dict for Molecule (MolSSI#305)
* Make sure extras is initialized as dict for Molecule * Apply reformatting with black
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Commits on May 17, 2023
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MolecularDescriptors class for AtomicResultProperties descriptors
attribute
dr-marsmm committedMay 17, 2023 Configuration menu - View commit details
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added stereochemistry to MolecularDescriptors
dr-marsmm committedMay 17, 2023 Configuration menu - View commit details
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stereochemistry, aromaticity, ring_info and gasteiger charges in
MolecularDescriptors
dr-marsmm committedMay 17, 2023 Configuration menu - View commit details
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full list of 2D and 3D molecular descriptors with refs
dr-marsmm committedMay 17, 2023 Configuration menu - View commit details
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dr-marsmm committed
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Merge branch 'mol_descriptors' of https://github.com/dr-marsmm/QCElem…
…ental into mol_descriptors
dr-marsmm committedMay 17, 2023 Configuration menu - View commit details
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