kate-fie

# Originally created by: Rob Paton
# https://gist.github.com/bobbypaton/1cdc4784f3fc8374467bae5eb410edef
# Modified by: Kate Fieseler

# BallnStick: creates a ball and stick representation of an object
# Add_VDW: creates a copy of an object with full-sized, transparent spheres
# Bondi VDW values added below to override default PyMOL settings

from pymol import cmd
from pymol import util

cisert

import py3Dmol
from rdkit import Chem

def draw_mol_with_highlights(mol, hit_ats, style=None):
    """Draw molecule in 3D with highlighted atoms. 

    Parameters
    ----------
    mol : RDKit molecule
    hit_ats : tuple of tuples

greglandrum

greglandrum

ptosco

rkakamilan

greglandrum

philopon

import sys
import os
import requests
import subprocess
import shutil
from logging import getLogger, StreamHandler, INFO


logger = getLogger(__name__)
logger.addHandler(StreamHandler())

bannanc

greglandrum