for testing and deploying your application
for finding and fixing issues
for empowering human code reviews
#! /usr/bin/env python
#
# Copyright (C) 2015 Rich Lewis <[email protected]>
# License: 3-clause BSD
"""
## skchem.forcefields.uff
Module specifying the universal force field.
import warnings
warnings
from .base import ForceField
from rdkit.Chem.rdForceFieldHelpers import UFFOptimizeMolecule
rdkit.Chem.rdForceFieldHelpers
This can be caused by one of the following:
This error could indicate a configuration issue of Pylint. Make sure that your libraries are available by adding the necessary commands.
# .scrutinizer.yml before_commands: - sudo pip install abc # Python2 - sudo pip3 install abc # Python3
This error could also result from missing __init__.py files in your module folders. Make sure that you place one file in each sub-folder.
__init__.py
class UFF(ForceField):
The coding style of this project requires that you add a docstring to this code element. Below, you find an example for methods:
class SomeClass: def some_method(self): """Do x and return foo."""
If you would like to know more about docstrings, we recommend to read PEP-257: Docstring Conventions.
def __init__(self, **kwargs):
super(UFF, self).__init__(**kwargs)
def _optimize(self, mol):
return UFFOptimizeMolecule(mol)
richlewis42 /
scikit-chem
Loading history...