Mordred

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, 97548adf6959610f3150f8fed843af1f9b74c36b, ced4efc6b5d5febaac9b4efe3400193cf79b5837)

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


or

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


* add get_descriptors_in_module (5e3f3e7258a3f5e1a39fb6c82355b8f14e3256ef)
* add timeout option to DetourMatrix (0af9d65abbe866955e3df739482a2b9f41b2bcdd, 2848b088fd7b6735590242b5e22573babc724f10)

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

misc

* fix CI/documentation (e9a9a9b1871e8ff394bf2931b5ddc9fa9c8fb692, 55bd0afeee8d360bf40222538a9190baaef0bee8)

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. (82b964367168f9b3f3ff900ef2a94d314b60f212)
* use np.linalg.eigh instead of np.linalg.eig: it should give more accurate results. (76f60998d611c63704ab14485b3bad8b01565445)

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 (9ee6d378bfa915a1548b96877d72984d575d9071)

bug fix
--
* fix `__str__` method of Result (b180d937105e4a7caa27cda9ab20f74452e00369)
* fix space leak in parallel mode of `Calculator.map` (41, aedc565de2cb7bd44b4fe80594caf417f850fcb6)

new features
--
* the article was published! (e780f8385980dee7263cc46c3a7f955b3b516443)

broken changes
--
* fix order of descriptors module (fc910ba1d739a87824776e57d983f5e9a05cfde6)

* add `__repr__` and `__str__` to Result type (f78b2069fdee0b06d8f8cffc92cc28e05f990c2a)
* update dependencies (0656f25be906550327cc03467337cd07f7fb9a1d)

new features
* add fill_missing method to return value of Calculator.pandas (4990211a7250ff499949b59eb6f76f1a10ee5cb1)
* enhance Result type (6cb5763c90852669cefd511ce1338e162071fe13)

broken changes
* rename from Result.fillna to Result.fill_missing (6cb5763c90852669cefd511ce1338e162071fe13)
* rename from Result.dropna to Result.drop_missing (6cb5763c90852669cefd511ce1338e162071fe13)
* omit deprecated all_descriptors function (0d9f6ab14fa664c1c32864c374d726bf8bff0984)