Posts by Tags

Cheatsheet

My RDKit Cheatsheet

7 minute read

Published:

Cheatsheet for RDKit package in python: (1) Draw molecules in jupyter enviroment; (2) use with Pandas Dataframe (3) Descriptors/Fingerprints and (4) Similarity Search etc.

DGL

DGL Walkthrough 01: Data

14 minute read

Published:

A walk through of DGL library. Deep Graph library (DGL) is a Python package built for easy implementation of graph neural network model family on top of existing deep learning framework (e.g., Pytorch, MXNet etc.). More detials can be found on the official website.

Highlights of the Month

Highlights of the Month: January 2020

5 minute read

Published:

Key words for this month: Functional Groups; Unsupervised/Self-supervised representation leaning; Generative Models;

RDKit

My RDKit Cheatsheet

7 minute read

Published:

Cheatsheet for RDKit package in python: (1) Draw molecules in jupyter enviroment; (2) use with Pandas Dataframe (3) Descriptors/Fingerprints and (4) Similarity Search etc.

TMAP