Xue Fang's Projects
Resources, Code, and Other things I use to teach Cheminformatics.
Solve MALDI for CMP
django tests
Code for reproducing experiments in "On the Ability of Graph Neural Networks to Model Interactions Between Vertices"
MLoc_2.0
Documents for all inverse solvent design toolkits
Hansen solubility parameters tools for multi-solvent suggestion and materials HSP prediction (prototype version)
Hansen solubility parameters toolkits: Solvent Predictor v2.0
learn c
some learning diary about data structures
learn optimisation
A series of machine learning tutorials for synthetic chemists
Side reaction analysis and Nanospray results interpretation (20230324 - )
NMR side product calculation
Content of the course Numerical Methods offered by Dr. Raghunathan Ramakrishnan at TIFR Hyderabad.
The official sources for the RDKit library
Advanced version of SolvPred. Design solvents by selected features.
Efficiently process UV-Vis data