search

bp-kelley / descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning
Other
220 stars 62 forks source link

Update requirements.txt #5

Closed sharmavaruns closed 3 years ago

sharmavaruns commented 3 years ago

I think 'pandas_flavor' is what is needed to be pip installed instead of 'pandas-flavor'. I got following error after installing rdkit and scikit-learn as instructed:

Input lines: ''' from descriptastorus.descriptors.DescriptorGenerator import MakeGenerator generator = MakeGenerator(("RDKit2D",)) for name, numpy_type in generator.GetColumns(): print("name: {} data type: {}".format(name, numpy_type)) '''

Error: '''

ModuleNotFoundError Traceback (most recent call last)

in ----> 1 from descriptastorus.descriptors.DescriptorGenerator import MakeGenerator 2 generator = MakeGenerator(("RDKit2D",)) 3 for name, numpy_type in generator.GetColumns(): 4 print("name: {} data type: {}".format(name, numpy_type)) ~/anaconda3/envs/tensorflow_p36/lib/python3.6/site-packages/descriptastorus/descriptors/__init__.py in 1 import logging ----> 2 from .DescriptorGenerator import * 3 from .rdDescriptors import * 4 from .rdNormalizedDescriptors import * 5 ~/anaconda3/envs/tensorflow_p36/lib/python3.6/site-packages/descriptastorus/descriptors/DescriptorGenerator.py in 33 import logging, numpy, sys 34 import pandas as pd ---> 35 import pandas_flavor as pf 36 37 # set to 0 to disable caching ModuleNotFoundError: No module named 'pandas_flavor' '''
bp-kelley commented 3 years ago

Too bad rdkit isn't pipable...