mordred

mordred

pypi i mordred

8 Versions

1.2.0

3 years ago
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)

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

    or

    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

1.1.2

4 years ago

1.0.0

5 years ago
new features
  • the article was published! (e780f8385980dee7263cc46c3a7f955b3b516443)
broken changes
  • fix order of descriptors module (fc910ba1d739a87824776e57d983f5e9a05cfde6)

0.6.1

5 years ago
  • add __repr__ and __str__ to Result type (f78b2069fdee0b06d8f8cffc92cc28e05f990c2a)
  • update dependencies (0656f25be906550327cc03467337cd07f7fb9a1d)

0.6.0

5 years ago
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)

0.5.0

5 years ago
new features
  • description method for subclass of Descriptor class

0.4.1

5 years ago
broken changes
  • return Result type instead of list (8d2e7b7e608e901f07382e84143fb744cdc08e7e)
  • Calculator.pandas: use index when Series is provided (e2083f000a885d8ab986ee6c7ea82938433e5de5)
  • get_descriptors_from_module: no sort (0173e27f4f3fb299725b1c880f5f6bac96c15efe)

0.3.1

6 years ago
new feature

8 Versions

TagPublished
1.2.03yrs ago
1.1.24yrs ago
1.0.05yrs ago
0.6.15yrs ago
0.6.05yrs ago
0.5.05yrs ago
0.4.15yrs ago
0.3.16yrs ago