One Paragraph of project description goes here
These instructions will get you a copy of the project up and running on your local machine for development and testing purposes. See deployment for notes on how to deploy the project on a live system.
Taka iwatobipen
cisert
/ highlight_atoms_3d.py
Created
February 9, 2022 10:48
Draw 3D molecule with highlighted atoms
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| 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
/ Reaction Drawing Font Size.ipynb
Created
January 10, 2020 14:44
Reaction Drawing Font Size.ipynb
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
greglandrum
/ Kramer_AtomInvariants.ipynb
Last active
January 10, 2020 00:07
Kramer_AtomInvariants.ipynb
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
ptosco
/ FragmentOnBonds.ipynb
Created
January 8, 2020 11:47
Different ways to fragment a molecule on some bonds
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
rkakamilan
/ explainable_images_for_mols.ipynb
Created
December 13, 2019 19:11
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
greglandrum
/ Show_Ph4_Features_in_PyMOL.ipynb
Created
January 15, 2019 09:52
Show_Ph4_Features_in_PyMOL.ipynb
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
philopon
/ rdkit_installer.py
Last active
February 3, 2022 18:41
DEPRECATED. Please use https://pypi.org/project/rdkit-pypi/
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| import sys | |
| import os | |
| import requests | |
| import subprocess | |
| import shutil | |
| from logging import getLogger, StreamHandler, INFO | |
| logger = getLogger(__name__) | |
| logger.addHandler(StreamHandler()) |
bannanc
/ OE_toandfrom_RDK.ipynb
Last active
September 7, 2023 16:54
This is a jupyter notebook explaining how to convert molecules in OpenEye toolkits to the equivalent molecule in RDKit going both directions between toolkits.
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
greglandrum
/ Using Feature Maps.ipynb
Last active
October 30, 2017 12:58
Sorry, something went wrong. Reload?
Sorry, we cannot display this file.
Sorry, this file is invalid so it cannot be displayed.
NewerOlder