Skill UI

Retrieve AlphaFold’s AI-predicted protein models via UniProt IDs, download CIF/PDB coordinates, inspect confidence metrics, and feed them into structural analysis or drug-discovery pipelines.

Datamol wraps RDKit in a Pythonic API, delivering SMILES/SELFIES conversions, molecular sanitization, descriptors, fingerprints, 3D conformers, clustering, and cloud-friendly I/O for drug discovery workflows while keeping native rdkit.Chem.Mol compatibility.

DeepChem is a Python library for molecular machine learning, bundling data loaders, featurizers, splitters, and models so researchers can rapidly predict molecular properties, benchmark on MoleculeNet, or build drug discovery and materials pipelines.

Access RCSB PDB to search biomolecular structures via text, sequence, or geometry queries, download coordinate files in PDB/mmCIF/Binary formats, retrieve metadata, and batch-process entries for drug discovery, protein engineering, and structural biology pipelines.

RDKit Cheminformatics Toolkit delivers Python APIs for reading/writing SMILES/SDF/InChI, sanitizing molecules, computing descriptors and fingerprints, running substructure searches/reactions, and visualizing structures for drug discovery and cheminformatics workflows.

TorchDrug offers PyTorch-native graph neural networks, datasets, and tasks tailored to drug discovery, protein modeling, knowledge graphs, molecular generation, and retrosynthesis, letting researchers define custom GNN architectures for property prediction and synthesis planning.

Query BindingDB for measured drug-target affinities (Ki, Kd, IC50, EC50) via REST endpoints or downloaded TSVs to support target-centric drug discovery, SAR analysis, lead profiling, and benchmarking datasets.