Mol descriptors #304
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Mol descriptors #304
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MolecularDescriptors
…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.
…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.
* Make sure extras is initialized as dict for Molecule * Apply reformatting with black
MolecularDescriptors
…ental into mol_descriptors
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Are these rdkit-specific? I'm thinking they're a little too specific for the general molecule class. Have you reconsidered since first opening the PR, or would they still be useful, @dr-marsmm? |
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Description
Changelog description
Add MolecularDescriptors class with descriptors as attributes for descriptor attribute in AtomicResultProperties
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