MolClaw: An Autonomous Agent with Hierarchical Skills for Drug Molecule Evaluation, Screening, and Optimization
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scplinkinventlinkersamplingbywarheadpairname, mcpmolclaw-scplinkinventlinkersamplingbywarheads. Generate new molecules sampling from the input two warhead fragments.
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scpcalculatemolbasicinfo. 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…
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scpcalculatemolcharge. 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.
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scpcalculatemolcomplexity. 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.
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scpcalculatemolhbond. 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.
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scpcalculatemolhydrophobicity. 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.
Skill Claude CodeCodex
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.
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scpcalculatecommonfragments, mcpmolclaw-scpcalculatemorganfingerprintsimilarity. Calculate both Tanimoto similarities and the count of shared structural fragments between a target molecule and a list of candidate molecules via Morgan fingerprints.
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scpcalculatemolstructurecomplexity. 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…
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scpcalculatemoltopology. 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…
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scpreinventmol2molsampling. Generate new molecules sampling from the input molecule.
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scpopenawsemsim, mcpmolclaw-scpopenawsemtrajextract. Runs OpenAWSEM simulations and extracts representative trajectory frames for downstream ensemble analysis.
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scppredpocketprank. Use P2Rank to locate binding pockets in the input protein. Unless specified by the user, prioritize using fpocket.
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scppacksidechains. Predicts full-atom sidechain conformations from backbone PDBs using AttnPacker for structure preparation workflows.
Skill Claude CodeCodex
Repair a protein PDB or mmCIF structure with PDBFixer and write a repaired PDB.
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scpgetpepinventinfo, mcpmolclaw-scppepinventpeptidesamplingbypeptide, mcpmolclaw-scppepinventpeptidesamplingbytemplate. Generate new peptide molecules sampling from the input peptide sequence.
Skill Claude CodeCodex
ProLIF docking-pose analysis skill for batch interaction fingerprints and interaction count summaries.
Skill Claude CodeCodex
ProLIF MD trajectory analysis skill for protein-ligand interaction fingerprints with frame slicing and residue controls.
Skill Claude CodeCodex
ProLIF static complex analysis skill for a single protein-ligand structure.
Skill Claude CodeCodex
ProLIF protein-protein trajectory analysis skill for interface interaction fingerprints and stability profiling.
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scpprolifdocking, mcpmolclaw-scpprolifmd, mcpmolclaw-scpprolifpdb, mcpmolclaw-scpprolifproteinprotein. Unified ProLIF analysis skill covering MD trajectories, docking poses, single complex structures, and protein-protein interfaces.
Skill Claude CodeCodex
Execution-ready protein-ligand MM/GB(PB)SA workflow with explicit MCP handoffs and optional analysis.
Skill Claude CodeCodex
Use when calling these MolClaw MCP tools: mcpmolclaw-scpopenmmextractframes, mcpmolclaw-scpproteinopenmmmd. Run OpenMM protein MD and extract evenly spaced trajectory frames for downstream structural analysis.
Skill Claude CodeCodex
Execution-ready protein-protein MM/GB(PB)SA workflow with MCP-exposed tool names, strict file validation, and failure guards.
At most 3 mods per repository are shown here, and a mod shipped inside a plugin is left to that plugin's page — the rest are on their repository pages: