Mordred

Latest version: v1.2.0

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0.3.0

new features
==
* issue doi using zenodo (fe8e2fe)
* descriptor arithmetic (7e10cb4)
* descriptor name dictionary (59a0e82)

broken changes
==
* raise error when `Descriptor.__call__` errored (906d160)
* change all_descriptors generator to descriptors module (8649174)

bug fix
==
* `Descriptor.__repr__` (0f2b1b9)

0.2.1

Bug fix
==
- use as 3D coord only when Is3D flag set (e536b4b8d974eb6147cf1d153e5fd9b23d389985)

0.2.0

new descriptors
==
2D descriptor
- ABCIndex(2) eef391d31ba1a11c239481b8d5054095ea9dac7c

3D descriptor
- CPSA(43) 1b26f3fc0005f74cf01b23e85b84fcfc648972c6
- GravitationalIndex(4) ae8282c8a79b0fa8be905fa68703ee6ae1234fcc
- MomentOfInertia(3) 6d9d3f401fe70436003c8988604154216c39e6de
- GeometricalIndex(4) f4985fd5356d30e16cfea75722fd10fe9f131e7f
- 3D-MoRSE(160) c91b96d22acbdfa6c76131b4383a54cb114b6e3c

broken changes
==
many

0.1.0

new descriptors
==
2D descriptor [1,500 (+1,500)]
3D desciprtor [0 (±0)]

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