Skills with input "Molecular structures"

rdkit - Analyze and manipulate molecules with RDKit

cheminformatics molecular analysis drug discovery computational chemistry

★ 56 · Updated 2026-10-07

Provides Python APIs for parsing, analyzing, searching, comparing, visualizing, and transforming molecular structures and reactions.

⚙ Parse molecular structures ⚙ Write molecular representations ⚙ Sanitize and validate molecules

lib-torch-geometric - Develop Graph Neural Networks with PyG

graph neural networks PyTorch geometric deep learning node classification

★ 0 · Updated 2026-10-07

Develop and train graph neural networks with PyTorch Geometric for graph learning, geometric data, heterogeneous graphs, and molecular property prediction.

⚙ Classify nodes and graphs ⚙ Predict links ⚙ Build GCN models

rdkit - RDKit cheminformatics toolkit

cheminformatics molecular-analysis drug-discovery computational-chemistry

★ 22 · Updated 2026-10-07

Analyze and manipulate molecules through structure parsing, descriptors, fingerprints, substructure searches, reactions, coordinate generation, and visualization.

⚙ Parse molecular structures ⚙ Write molecular representations ⚙ Sanitize molecules