Mol descriptors#304

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dr-marsmm wants to merge 16 commits intoMolSSI:masterfrom

dr-marsmm:mol_descriptors

Commits on Jan 26, 2023

MolecularDescriptors class for AtomicResultProperties descriptors
dr-marsmm
committed

Commits on Feb 8, 2023

added stereochemistry to MolecularDescriptors
dr-marsmm
committed

Commits on Feb 21, 2023

stereochemistry, aromaticity, ring_info and gasteiger charges in
dr-marsmm
committed

Commits on Feb 22, 2023

full list of 2D and 3D molecular descriptors with refs
dr-marsmm
committed

Commits on Feb 23, 2023

linted changes
dr-marsmm
committed

Commits on Mar 26, 2023

Dropped support for dead Python 3.6. Minimum supported Python is now 3.7.
coltonbh
committed

Commits on Mar 27, 2023

Merge pull request #308 from MolSSI/feature-update-devops-and-ci
coltonbh
authored

Commits on Apr 25, 2023

Updated setup.py -> pyproject.toml with poetry build backend. Fully defined package dependencies.
coltonbh
committed

Commits on Apr 27, 2023

Merge pull request #310 from MolSSI/feature-devops-moderization
coltonbh
authored

Commits on May 2, 2023

Make sure extras is initialized as dict for Molecule (#305)
awvwgk
authored

Commits on May 17, 2023

MolecularDescriptors class for AtomicResultProperties descriptors
dr-marsmm
committed
added stereochemistry to MolecularDescriptors
dr-marsmm
committed
stereochemistry, aromaticity, ring_info and gasteiger charges in
dr-marsmm
committed
full list of 2D and 3D molecular descriptors with refs
dr-marsmm
committed
linted changes
dr-marsmm
committed
Merge branch 'mol_descriptors' of https://github.com/dr-marsmm/QCElemental into mol_descriptors
dr-marsmm
committed