my first test post

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About

this is a first test for bogging with fastpages.

option

toc means table of contents

import pandas as pd
import numpy as np
from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole

mol = Chem.MolFromSmiles('c1ccccc1')
mol

import numpy as np
from rdkit.Chem import AllChem
from rdkit.Chem.Draw import rdDepictor
from rdkit.Chem import rdMolTransforms
from rdkit import rdBase
from IPython import display
import copy
 
def rot_ar_x(radi):
    return  np.array([[1, 0, 0, 0],
                      [0, np.cos(radi), -np.sin(radi), 0],
                      [0, np.sin(radi), np.cos(radi), 0],
                     [0, 0, 0, 1]], dtype=np.double)
 
def rot_ar_y(radi):
    return  np.array([[np.cos(radi), 0, np.sin(radi), 0],
                      [0, 1, 0, 0],
                      [-np.sin(radi), 0, np.cos(radi), 0],
                     [0, 0, 0, 1]], dtype=np.double)
 
def rot_ar_z(radi):
    return  np.array([[np.cos(radi), -np.sin(radi), 0, 0],
                      [np.sin(radi), np.cos(radi), 0, 0],
                      [0, 0, 1, 0],
                     [0, 0, 0, 1]], dtype=np.double)
tforms = {0: rot_ar_x, 1: rot_ar_y, 2: rot_ar_z}

mol = Chem.MolFromSmiles("C[C@H]1COc2c3n1cc(c(=O)c3cc(c2N4CCN(CC4)C)F)C(=O)O")
rdDepictor.Compute2DCoords(mol)
mol

rdMolTransforms.TransformConformer(mol.GetConformer(0), tforms[2](2*np.pi/16))

mol