v1.2.0

bug fixes

• avoid sanitization error: Can't kekulize mol in some molecule (#67)
• fix IndexError in ReferenceMolecule (#64)

new descriptors

• PBF rdkit wrapper (#33, thanks! @WhisperWind22)

new features

• add global config api (#72, 97548ad, ced4efc)

  calc = Calculator(descriptors, config={"timeout": 10})

  or

  calc = Calculator(descriptors)
  calc.config(timeout=10)

• add get_descriptors_in_module (5e3f3e7)

• add timeout option to DetourMatrix (0af9d65, 2848b08)

misc

• fix 404 on documents (#58, thanks! @orihime-tetsuro)
• use 1/0 instead of True/False in CLI interface (#54)
• reduce conda package size
• use noarch for conda package

v1.1.1

misc

• fix CI/documentation (e9a9a9b, 55bd0af)

v1.1.0

new features

descriptor versioning (#38)

Users can use version option in Calculator.__init__ and Calculator.register methods to specify descriptors set.
Even if preset is changed by update, Users can use descriptors set in the specific version.

calc = Calculator(descriptors, version="1.0.0").

broken changes

• SM1 uses trace instead of sum of eigen values: it should give more accurate results. (82b9643)
• use np.linalg.eigh instead of np.linalg.eig: it should give more accurate results. (76f6099)

new descriptors

• FractionCSP3 (1) (@WhisperWind22 #28)
• FilterItLogS (1) (@WhisperWind22 #28)
• "Hetero" option to AtomCount (1) (@WhisperWind22 #28)
• "exact" option to Weight (2) (#28)

deprecated descriptors

These descriptors are removed from preset.
Users can use when register explicitly.

• SM1_D, SM1_A: trivial (9ee6d37)

bug fix

• fix __str__ method of Result (b180d93)
• fix space leak in parallel mode of Calculator.map (#41, aedc565)

v1.0.0

new features

• the article was published! (e780f83)

broken changes

• fix order of descriptors module (fc910ba)

v0.6.1

• add __repr__ and __str__ to Result type (f78b206)
• update dependencies (0656f25)

v0.6.0

new features

• add fill_missing method to return value of Calculator.pandas (4990211)
• enhance Result type (6cb5763)

broken changes

• rename from Result.fillna to Result.fill_missing (6cb5763)
• rename from Result.dropna to Result.drop_missing (6cb5763)
• omit deprecated all_descriptors function (0d9f6ab)

v0.5.1

bug fix

• fix RingCount description method (749aa07)

v0.5.0

new features

• description method for subclass of Descriptor class

v0.4.1

broken changes

• return Result type instead of list (8d2e7b7)
• Calculator.pandas: use index when Series is provided (e2083f0)
• get_descriptors_from_module: no sort (0173e27)

v0.4.0

new feature

• save/load descriptors list to json. (#17, 13e1bf7)
• add is_missing function (f397800)
• web UI (mordred-web packge: https://github.com/mordred-descriptor/mordred-web)

broken change

• raise TypeError when Calculator/Descriptor is provided non-Mol values. (thanks @RunshengSong #16, #20, d584cb3)