bitsnaps

# Create a file "dataset.csv" with these values (don't forget to remove the '#' before each line):
# ID,Height,time_of_day,resolution
# 272,1.567925,1.375000,0.594089
# 562,1.807508,1.458333,0.594089
# 585,2.693542,0.416667,0.594089
# 610,1.036305,1.458333,0.594089
# 633,1.117111,0.416667,0.594089
# 658,1.542407,1.458333,0.594089
# 681,1.930844,0.416667,0.594089
# 802,1.505548,1.458333,0.594089

PatWalters

#!/usr/bin/env python

import sys
from prody import *
from rdkit import Chem
from rdkit.Chem import AllChem
from io import StringIO
import pypdb

avrilcoghlan

import pandas as pd # uses pandas python module to view and analyse data
import requests # this is used to access json files

#====================================================================#

# using a list of known targets, find compounds that are active on these targets:

def find_bioactivities_for_targets(targets):

    targets = ",".join(targets) # join the targets into a suitable string to fulfil the search conditions of the ChEMBL api

iwatobipen

greglandrum

greglandrum

PatWalters

#!/usr/bin/env python

import sys
import os
from rdkit import Chem


def molecule_supplier_from_name(input_file_name):
    ext = os.path.splitext(input_file_name)[-1]
    if ext == ".smi":

JoaoRodrigues

#!/usr/bin/env python

"""Sequence-based structural alignment of two proteins."""

import argparse
import pathlib

from Bio.PDB import FastMMCIFParser, MMCIFIO, PDBParser, PDBIO, Superimposer
from Bio.PDB.Polypeptide import is_aa

greglandrum

JoaoRodrigues

Code now available at https://github.com/JoaoRodrigues/hydrophobic_moment with example usage and proper licensing.