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lukasmki

Mol-MCP

by lukasmki
OverviewSchemaRelated ServersScoreDiscussions
Python
Local

Server Configuration

Describes the environment variables required to run the server.

NameRequiredDescriptionDefault

No arguments

Capabilities

Features and capabilities supported by this server

CapabilityDetails
tools
{
  "listChanged": true
}
prompts
{
  "listChanged": false
}
resources
{
  "subscribe": false,
  "listChanged": false
}
experimental
{
  "tasks": {
    "list": {},
    "cancel": {},
    "requests": {
      "tools": {
        "call": {}
      },
      "prompts": {
        "get": {}
      },
      "resources": {
        "read": {}
      }
    }
  }
}

Tools

Functions exposed to the LLM to take actions

NameDescription
smiles_retrieveA

Retrieves a SMILES string from any non-SMILES chemical identifier

smiles_infoC

Return JSON formatted descriptors for a SMILES

smiles_has_substructureA

Check if SMILES contains SMARTS pattern substructure

smiles_max_common_substructureC

Find maximum common substructure between SMILES

smiles_removeC

Remove SMARTS pattern from a SMILES

smiles_replaceC

Replace SMARTS pattern in a SMILES

smiles_reactC

Apply a reaction SMARTS to a SMILES

geometry_optimizeC

Optimize the input geometry using xTB

geometry_buildC

Generates a geometry for the input SMILES

Prompts

Interactive templates invoked by user choice

NameDescription

No prompts

Resources

Contextual data attached and managed by the client

NameDescription

No resources

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