Agent Skills by jaechang-hits
Showing 176 vetted skills indexed across 1 GitHub repositories.
jaechang-hitsalphafold-database-access
Retrieve AlphaFold DB protein structures by UniProt ID and download PDB/mmCIF files.
jaechang-hitszinc-database
Query the ZINC database REST API for chemical compounds by molecular properties and SMILES similarity.
jaechang-hitspytdc-therapeutics-data-commons
Load PyTDC drug discovery datasets with standardized splits and metrics.
jaechang-hitsmolfeat-molecular-featurization
Convert SMILES strings into numerical representations using over 100 featurizers.
jaechang-hitspubchem-compound-search
Query PubChem for compounds by identifiers and retrieve molecular properties.
jaechang-hitsunichem-database
Cross-reference chemical compound identifiers across over 50 scientific databases.
jaechang-hitsddinter-database
Queries DDinter REST API for drug-drug interaction severity, mechanisms, and recommendations.
jaechang-hitschembl-database-bioactivity
Query ChEMBL for bioactive molecules, drug targets, and bioactivity measurements via the Python SDK.
jaechang-hitsdailymed-database
Query DailyMed REST API for FDA drug labeling by name, NDC, or RxCUI.
jaechang-hitsmedchem
Apply medicinal chemistry filters to chemical compounds using RDKit and datamol.
jaechang-hitsrowan
Perform cloud-based quantum chemistry calculations with the rowan Python SDK.
jaechang-hitsgtopdb-database
Query the GtoPdb REST API for receptor-ligand interaction data.
jaechang-hitsfda-database
Query the openFDA REST API for drug adverse events, labeling, recalls, and product details.
jaechang-hitsautodock-vina-docking
Perform molecular docking with AutoDock Vina to predict protein-ligand binding poses and affinities.
jaechang-hitsdrugbank-database-access
Parse and query local DrugBank XML databases for drug information and interactions.
jaechang-hitsdiffdock
Predict protein-ligand binding poses from PDB and SMILES inputs.
jaechang-hitsclinicaltrials-database-search
Query the ClinicalTrials.gov API v2 for clinical study data and export results to CSV.
jaechang-hitsrdkit-cheminformatics
Calculate molecular descriptors and assess drug-likeness with RDKit.
jaechang-hitsdeepchem
Train and predict molecular properties using DeepChem with PyTorch or TensorFlow.
jaechang-hitsemdb-database
Search and retrieve cryo-EM density maps and metadata from EMDB via REST API.
jaechang-hitstorchdrug
Train GNN models for molecular property prediction using PyTorch and TorchDrug.
jaechang-hitsdatamol-cheminformatics
Parse, standardize, and compute descriptors and fingerprints for molecular data.
jaechang-hitsmdanalysis-trajectory
Analyze molecular dynamics trajectories with MDAnalysis for RMSD, RMSF, and PCA.
jaechang-hitspdb-database
Query RCSB PDB protein and nucleic structures via the rcsb-api Python SDK.