Xiangwei Zhu

The input seems only accept natural amino acids in fasta format. Is it possible to predict sequences with non-natural AAs? Will you consider to add this feature in the future?...

The fasta parser currently doesn't accept ; at the beginning of one line as a comment symbol. Could the fasta parser be more general? like the reference here: https://en.wikipedia.org/wiki/FASTA_format

UnboundLocalError: local variable 'mutation' referenced before assignment

8

Hi Jake, When running example code as beflow: `import numpy as np import pandas as pd from matplotlib import pyplot as plt from bartpy.sklearnmodel import SklearnModel x = np.random.normal(0, 0.5,...

TypeError: in method 'new_OBMol'

2

I got an error when trying to run the following lines: ``` import oddt from rdkit import Chem from rdkit.Chem import AllChem smi = 'c1ccccc1NCC(=O)OCCCC' mol = Chem.MolFromSmiles(smi) mol =...

Add automatic data type inference to PandasTools.LoadSDF

2

The RDKit library's PandasTools.LoadSDF function currently lacks the ability to automatically detect the data types of columns when loading data from an SDF file into a Pandas DataFrame. Users have...

Errors for prediction with templates

1

Thanks for this great tool. I tried to run the prediction with a template. But got errors as follows: ``` During handling of the above exception, another exception occurred: Traceback...