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O SkillsMP coletou 63 skills de InternScience/MolClaw. Abra uma skill para revisar a origem e os detalhes.
Mostrando 40 de 63 skills coletadas.
All tools utilized within MolClaw skills connect via the MCP protocol. This skill is the unified guide for connecting to the deployed MCP server before invoking tools.
Idioma do texto original: inglês
Formats extracted execution patterns into standard MolClaw skill documents. Accepts structured input from the Skill Crystallization Meta-Workflow (L2-12) and outputs a properly formatted L1 or L2 skill document conforming to MolClaw conventions. This skill…
Idioma do texto original: inglês
Predict the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the input molecules.
Idioma do texto original: inglês
Predict binding affinity between target protein sequence and small molecule SMILES using Boltz-2.
Idioma do texto original: inglês
Retrieve SMILES strings by compound name using PubChem with an NCI resolver fallback.
Idioma do texto original: inglês
Generate new molecules de novo.
Idioma do texto original: inglês
End-to-end docking-score ranking using EquiScore for candidate molecules against a target protein.
Idioma do texto original: inglês
Repair and clean PDB or mmCIF structures with PDBFixer, returning a repaired PDB path and topology counts.
Idioma do texto original: inglês
Run GoCa coarse-grained protein MD pipeline and collect key simulation artifacts from a unified run directory.
Idioma do texto original: inglês
Run HDOCKlite docking for protein complexes and return run directories with ranked models.
Idioma do texto original: inglês
**PRIMARY tool for all single-structure interaction analysis.** MCP-exposed protein–ligand / peptide / protein–protein interaction analysis and Schrödinger-style multi-dimensional visualization. Pure Python/NumPy engine covering 9 interaction types with 2D…
Idioma do texto original: inglês
Generate new molecules sampling from the input two warhead fragments.
Idioma do texto original: inglês
Calculate both Tanimoto similarities and the count of shared structural fragments between a target molecule and a list of candidate molecules via Morgan fingerprints.
Idioma do texto original: inglês
Generate new molecules sampling from the input molecule.
Idioma do texto original: inglês
Runs OpenAWSEM simulations and extracts representative trajectory frames for downstream ensemble analysis.
Idioma do texto original: inglês
Repair a protein PDB or mmCIF structure with PDBFixer and write a repaired PDB.
Idioma do texto original: inglês
Generate new peptide molecules sampling from the input peptide sequence.
Idioma do texto original: inglês
Execution-ready protein-ligand MM/GB(PB)SA workflow with explicit MCP handoffs and optional analysis.
Idioma do texto original: inglês
Run OpenMM protein MD and extract evenly spaced trajectory frames for downstream structural analysis.
Idioma do texto original: inglês
Execution-ready protein-protein MM/GB(PB)SA workflow with MCP-exposed tool names, strict file validation, and failure guards.
Idioma do texto original: inglês
Search the target protein sequence information from the input gene name or uniprot id.
Idioma do texto original: inglês
Retrieve and download a protein structure file (.pdb or .cif) using a gene name, UniProt ID, or PDB ID.
Idioma do texto original: inglês
Perform molecular docking using QuickVina2-GPU between target protein structure and small molecules.
Idioma do texto original: inglês
Generate new molecules sampling from the input scaffold.
Idioma do texto original: inglês
Run BioEmu sequence sampling and extract ensemble structures for downstream conformation analysis.
Idioma do texto original: inglês
Render a molecule from a SMILES string or a server-side molecular structure file with the MolClaw MCP tool `visualize_molecule`.
Idioma do texto original: inglês
Render a server-side PDB protein structure as a PNG with the MolClaw MCP tool `visualize_protein`.
Idioma do texto original: inglês
Predict protein structures with Chai-1 from sequence or FASTA input and return model scoring summaries.
Idioma do texto original: inglês
Chroma toolkit skill covering chroma_monomer for single-chain generation, chroma_complex for multi-chain assembly generation, and chroma_symmetry for symmetry-constrained protein design.
Idioma do texto original: inglês
[CURRENTLY UNAVAILABLE] DiffDock protein-ligand docking. This tool is not deployed on the current MCP server. Use molclaw-quickvina-docking or molclaw-karmadock-tool as alternatives.
Idioma do texto original: inglês
Calculate disease reversal scores for the provided molecules relative to a specific disease.
Idioma do texto original: inglês
High-level large-scale virtual screening workflow (10+ ligands) combining property filtering, QuickVina docking, EquiScore rescoring, and consensus ranking for target prioritization.
Idioma do texto original: inglês
Compute the drug-likeness metrics (QED score and Number of violations of Lipinski's Rule of Five) of the input candidate molecules (SMILES format).
Idioma do texto original: inglês
Unified EquiScore skill for pocket extraction, pocket scoring, and end-to-end docking-to-score pipeline execution.
Idioma do texto original: inglês
Use ESMFold model to predict 3D structure of the input protein sequence.
Idioma do texto original: inglês
Design linear or cyclic peptide binders from receptor FASTA sequences using EvoBind2 with structured result outputs.
Idioma do texto original: inglês
Extract protein sequence of each chain from the protein structure file (pdb format).
Idioma do texto original: inglês
Implement data transmission between the local computer and the MCP Server using Base64 encoding
Idioma do texto original: inglês
FoldX protein stability and mutation analysis tool. Supports 8 modes: structure repair (RepairPDB), stability calculation (Stability), mutation ΔΔG (BuildModel), complex interface energy (AnalyseComplex), alanine scanning (AlaScan), position scanning…
Idioma do texto original: inglês
Use fpocket to detect binding pockets and output their detailed properties for the input protein. This offers a more concise approach to pocket identification.
Idioma do texto original: inglês