Intern Science
Official@internscience · China
AI for Science@Shanghai Artificial Intelligence Laboratory
Agent Skills by Intern Science
Showing 86 vetted skills indexed across 2 GitHub repositories.
InternScienceboron-nmr-predict
Predict 11B NMR chemical shifts from SMILES using local CPU inference.
InternSciencegjf-to-xyz
Parse Gaussian gjf input files and convert them to XYZ format.
InternSciencechem-data-extractor
Extract chemical characterization data from PDFs and Markdown into strict JSON.
InternSciencems-spectra-simulation
Predict MS/MS spectra from SMILES via fioRa and save MSP, MGF, and PNG outputs.
InternSciencesurface_tension_predictor
Predict SMILES-based surface tension references using RDKit and Mordred descriptors.
InternSciencechemical-file-converter
Convert chemical file formats with RDKit or Open Babel.
InternSciencenmr-prediction
Predict per-atom 1H and 13C NMR chemical shifts from SMILES strings.
InternSciencepka_predictor
Predict pKa values for small molecules from SMILES inputs.
InternSciencemineru-pdf-converter
Convert PDF files to Markdown with images, tables, and formulas.
InternSciencegeometry-optimizer
Optimize molecular geometries from SMILES or XYZ inputs using xTB.
InternScienceuv-vis-spectrum-simulation
Generate UV-Vis spectrum PNGs from SMILES strings via UV-adVISor.
InternScienceiupac-to-smiles
Convert IUPAC chemical names to SMILES strings via OPSIN.
InternScienceraman-spectra-simulation
Compute and visualize Raman spectra from SMILES or XYZ coordinates using GFN2-xTB and MLatom.
InternSciencemol-3d-viewer
Convert SMILES strings or chemical names into 3D molecular models with SDF, PNG, and HTML outputs.
InternSciencemol-image-to-smiles
Convert molecular structure images to SMILES strings with DECIMER and MolNextR.
InternSciencemol-2d-viewer
Convert SMILES strings or chemical names into 2D molecular drawings with RDKit.
InternSciencemolecular_properties_predictor
Compute 11 molecular properties from SMILES or batch JSON inputs.
InternSciencereaction-data-extraction
Extract chemical reaction data from scientific PDFs into structured CSV/JSON outputs.
InternScienceadme-prediction
Predict ADME properties from SMILES strings using Morgan fingerprints and Random Forest models.
InternScienceliterature-parsing
Convert PDF literature to Markdown and extract embedded figures.
InternSciencesmiles-to-iupac
Translate SMILES strings into IUPAC names using multiple chemical data sources.
InternSciencepdf-dft-extractor
Extract DFT coordinates from PDFs and generate Gaussian input files.
InternSciencemd-vib-spectra-simulation
Compute vibrational spectra from MD trajectories using MLatom autocorrelation methods.
InternSciencexrd-spectra-simulation
Compute XRD spectra from CIF structures and output PNG visualizations.
Frequently Asked Questions About Intern Science
FAQPage SchemaWhat specific scientific tasks can these modules perform?▼
These modules enable high-throughput molecular property prediction, protein structure folding, binding pocket detection, and automated extraction of chemical data from scientific literature. They support complex tasks like vibrational spectra simulation, ADMET profiling, and iterative drug-like molecule optimization.
Who is the target persona for these computational modules?▼
The primary users are computational chemists, structural biologists, and drug discovery researchers. These modules are designed for scientists requiring programmatic access to molecular modeling, docking simulations, and protein-ligand interaction analysis within their research environments.
What are the prerequisites for running these molecular modeling modules?▼
Execution requires a compatible environment capable of handling chemical informatics libraries like RDKit, Open Babel, and various structural biology frameworks. Users must provide valid input formats such as SMILES strings, PDB files, or FASTA sequences to initiate specific modeling or extraction processes.