InternScience/Agents-A1

molclaw-admet

Predict the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the input molecules.

原文の言語: 英語

molclaw-boltz2-affinity

Predict binding affinity between target protein sequence and small molecule SMILES using Boltz-2.

原文の言語: 英語

molclaw-chai1-predict

Predict protein structures with Chai-1 from sequence or FASTA input and return model scoring summaries.

原文の言語: 英語

molclaw-chroma-toolkit

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.

原文の言語: 英語

molclaw-compound-retrieve

Retrieve SMILES strings from PubChem database using compound names.

原文の言語: 英語

molclaw-denovo-sampling

Generate entirely new drug-like molecules from scratch without any starting molecule, using REINVENT4's de novo prior.

原文の言語: 英語

molclaw-diffdock-auto

Run automated DiffDock protein-ligand docking and return confidence-based result summaries.

原文の言語: 英語

molclaw-dleps

Calculate disease reversal scores for the provided molecules relative to a specific disease.

原文の言語: 英語

molclaw-docking-screening

High-level large-scale virtual screening workflow (10+ ligands) combining property filtering, QuickVina docking, EquiScore rescoring, and consensus ranking for target prioritization.

原文の言語: 英語

molclaw-drug-likeness

Compute the drug-likeness metrics (QED score and Number of violations of Lipinski's Rule of Five) of the input candidate molecules (SMILES format).

原文の言語: 英語

molclaw-equiscore-docking

End-to-end docking-score ranking using EquiScore for candidate molecules against a target protein.

原文の言語: 英語

molclaw-equiscore-tool

Unified EquiScore skill for pocket extraction, pocket scoring, and end-to-end docking-to-score pipeline execution.

原文の言語: 英語

molclaw-esmfold

Use ESMFold model to predict 3D structure of the input protein sequence.

原文の言語: 英語

molclaw-evobind-tool

Design linear or cyclic peptide binders from receptor FASTA sequences using EvoBind2 with structured result outputs.

原文の言語: 英語

molclaw-extract-chains

Extract protein sequence of each chain from the protein structure file (pdb format).

原文の言語: 英語

molclaw-file-transfer

Implement data transmission between the local computer and the MCP Server using Base64 encoding

原文の言語: 英語

molclaw-fix-pdb

Repair and clean PDB files with PDBFixer, returning repaired file path and topology counts.

原文の言語: 英語

molclaw-fpocket

Use fpocket to detect binding pockets and output their detailed properties for the input protein. This offers a more concise approach to pocket identification.

原文の言語: 英語

molclaw-fpocket-toolkit-base

Detect binding pockets with fpocket_toolkit and return parsed pocket descriptors and run artifacts.

原文の言語: 英語

molclaw-goca-tool

Run GoCa coarse-grained protein MD pipeline and collect key simulation artifacts from a unified run directory.

原文の言語: 英語

molclaw-hdock-tool

Run HDOCKlite docking for protein complexes and return run directories with ranked models.

原文の言語: 英語

molclaw-karmadock-tool

Run KarmaDock graph generation and virtual screening to produce ranked ligand poses and summary metrics.

原文の言語: 英語

molclaw-linker-sampling

Generate linker molecules connecting two warhead fragments, for applications such as PROTAC design, bivalent ligands, and fragment merging.

原文の言語: 英語

molclaw-mol-basic-metrics

Compute a set of basic molecular properties for a given list of SMILES strings, returning the molecular formula, exact and average molecular weights, counts of heavy and total atoms, number of bonds, valence electrons, and formal charge for each input…

原文の言語: 英語

molclaw-mol-charge-metrics

Compute Gasteiger partial charges and formal charge for a list of SMILES strings, returning the minimum, maximum, average, and range of the Gasteiger charges alongside the formal charge for each molecule.

原文の言語: 英語

molclaw-mol-complexity-metrics

Compute custom molecular complexity-related descriptors for a given list of SMILES strings, returning the molecular complexity score, aromatic proportion, and asphericity value for each input molecule.

原文の言語: 英語

molclaw-mol-hbond-metrics

Compute hydrogen bonding-related properties for a list of SMILES strings, specifically determining the number of hydrogen bond donors and acceptors for each input molecule.

原文の言語: 英語

molclaw-mol-hydrophobicity-metrics

Computes hydrophobicity-related molecular descriptors for a given list of SMILES strings, returning the octanol-water partition coefficient (logP) and molar refractivity for each input molecule.

原文の言語: 英語

molclaw-mol-opt-physchem

Integrating molecular property calculation tools with the reasoning capabilities of Large Language Models (LLMs) to optimize key physicochemical properties of drug molecules, such as LogP, QED, and solubility.

原文の言語: 英語

molclaw-mol-opt-target

Optimize drug molecular structures to enhance binding activity against specific protein targets, using binding assessment tools, interaction analysis, and LLM-guided molecular design.

原文の言語: 英語

molclaw-mol-similarity

Calculate both Tanimoto similarities and the count of shared structural fragments between a target molecule and a list of candidate molecules via Morgan fingerprints.

原文の言語: 英語

molclaw-mol-structure-metrics

Compute a set of molecular structure complexity descriptors for a list of SMILES strings, returning detailed metrics for each molecule including the number of rotatable bonds, total/aromatic/aliphatic/saturated rings, heteroatoms, and bridgehead atoms, as…

原文の言語: 英語

molclaw-mol-topology-metrics

Compute a comprehensive set of topological descriptors for a list of SMILES strings, returning the Topological Polar Surface Area (TPSA), a series of valence and non-valence molecular connectivity indices (Chi0–Chi4), the Hall–Kier alpha value, and Kappa…

原文の言語: 英語

molclaw-mol2mol-sampling

Generate new molecules by transforming an input molecule using different priors for scaffold-aware, similarity-controlled molecular optimization.

原文の言語: 英語

molclaw-openawsem-tool

Runs OpenAWSEM simulations and extracts representative trajectory frames for downstream ensemble analysis.

原文の言語: 英語

molclaw-p2rank

Use P2Rank to locate binding pockets in the input protein. Unless specified by the user, prioritize using fpocket.

原文の言語: 英語

molclaw-pack-sidechains

Predicts full-atom sidechain conformations from backbone PDBs using AttnPacker for structure preparation workflows.

原文の言語: 英語

molclaw-pdbfixer

Repair a protein PDB file with PDBFixer: fix missing atoms/residues, add hydrogens, remove heterogens, etc.

原文の言語: 英語

molclaw-peptide-sampling

Generate peptide molecules using PepInvent, supporting template-based generation, custom peptide sequence modification, and info queries for available templates and amino acids.

原文の言語: 英語

molclaw-prolif-docking

ProLIF docking-pose analysis skill for batch interaction fingerprints and interaction count summaries.

原文の言語: 英語