Yin Pok Wong's repositories
catalyst-repurposing
ongoing work on repurposing ligand designs for pd/ni catalysis
tmQMg
Repository for the tmQMg dataset files and analysis scripts.
autodE
automated reaction profile generation
HyperNetX
Python package for hypergraph analysis and visualization.
cookiecutter-data-science
A logical, reasonably standardized, but flexible project structure for doing and sharing data science work.
pikachu
Python-based Informatics Kit for Analysing Chemical Units
cdkbook
Groovy Cheminformatics with the Chemistry Development Kit
VRAI-selectivity
Codes from VRAI-selectivity: calculation of selectivity beyond transition state theory publication [S. Lee and J. M. Goodman, Org. Biomol. Chem., 2021, 19, 3940-3947]
Script_im
Scripts for computational investigations of large and flexible chemical systems based on the conformation labelling system, ONIOM calculations in Python 3
awesome-python-chemistry
A curated list of Python packages related to chemistry
MatKG
Code Base for MatKG Dataset paper
auto-qchem
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
dl-chem-101
Example implementations of common machine learning projects in chemistry.
Knowledge_transfer_with_Tanimoto_similarity
Code for the paper - Quantifying applicability domain transferability using Tanimoto similarity: a toxicological perspective
bayespoly
Bayesian optimization code for Bayesian-Optimization-Assisted Discovery of Stereoselective Aluminum Complexes for Ring-Opening Polymerization of Racemic Lactide.
HyDGL
Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
GraphMVP
Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
Bigraph
Bipartite-network link prediction in Python
ostwalprasad.github.io
collection of ML notebooks and blog.
LPbyCD
Link prediction by community detection