The Agent Skills Directory

[EXTERNAL_DOWNLOADS]: The skill provides integration instructions for several reputable chemistry APIs and databases, such as PubChem (US National Library of Medicine), ASKCOS (MIT), IBM RXN, and Catalysis Hub (Stanford/SLAC). These references are standard in computational chemistry and trace back to trusted research organizations.- [COMMAND_EXECUTION]: Code examples include the use of industry-standard command-line interfaces for scientific software, specifically GROMACS for molecular dynamics simulations and ORCA for quantum chemistry. These commands are consistent with the documented educational and research purposes.- [REMOTE_CODE_EXECUTION]: The guides detail the installation and usage of widely recognized scientific Python libraries such as RDKit, MDAnalysis, and the ChemGraph framework (Argonne National Lab). These are provided as part of standard computational chemistry workflows.- [SAFE]: The skill demonstrates secure development practices by instructing users to manage sensitive API keys via environment variables (e.g., RXN4CHEM_API_KEY) rather than using hardcoded credentials.

chemistry-skills