A collection of for processing and designing small molecules.
Table of contents
General methods
DiffLinker
DiffLinker: Equivariant 3D-conditional diffusion model for molecular linker design
ChemBERTa-2
ChemBERTa-2: Towards Chemical Foundation Models
A collection of BERT-like models applied to chemical SMILES data for drug design, chemical modelling, and property prediction.
Chemprop
Chemprop: A Machine Learning Package for Chemical Property Prediction
NP_Fingerprints
NP_Fingerprints: Effectiveness of molecular fingerprints for exploring the chemical space of natural products
An evaluation of different molecular fingerprinting methods with code to reproduce the results.
LIMO
LIMO: Latent Inceptionism for Targeted Molecule Generation
Metal Ions
MIB
MIB: Metal Ion-Binding Site Prediction and Docking Server