Calculate molecular descriptors and manipulate molecular structures with RDKit.
npx skills add https://github.com/tassiovale/claude-code-kit --skill rdkit-tassiovale
Please help me install this Agent Skill. Skill: rdkit Source: https://github.com/tassiovale/claude-code-kit/tree/main/skills/rdkit Command: npx skills add https://github.com/tassiovale/claude-code-kit --skill rdkit-tassiovale
This Skill provides a comprehensive set of tools for cheminformatics tasks, such as molecule I/O, descriptor calculation, fingerprinting, substructure searching, and reaction simulation.
Use the rdkit skill to generate the molecular weight of a given SMILES string: rdkit calculate_weight "CCO".
High-intent search queries and answers about installing and using this skill.
You can calculate molecular weight and descriptors directly from a SMILES string by processing it through cheminformatics routines that compute properties like LogP, TPSA, and hydrogen bond donors. This requires the RDKit library for molecular operations.
Yes, you can generate molecular fingerprints for similarity analysis and clustering by converting molecular structures into numerical representations. This allows precise comparison and grouping of molecules in computational chemistry workflows.
Substructure searching using SMARTS patterns is performed by defining a query pattern and matching it against target molecular structures. This identifies specific chemical substructures within a molecule for cheminformatics research and drug discovery.
Supported molecular file formats for reading and writing molecules include SMILES, MOL, and SDF. This enables seamless molecular I/O operations for structuring and exchanging computational chemistry data.
Yes, simulating chemical reactions is possible using reaction SMARTS to define and apply transformations to molecular structures. This enables computational reaction prediction and pathway analysis in cheminformatics.
Yes, you need to install the RDKit library as a dependency because it provides the core molecular operations required for descriptor calculation, fingerprinting, and molecule I/O. The skill relies on RDKit to execute cheminformatics tasks.
jasrajtulsiParse and standardize molecular structures for cheminformatics workflows.
ovachieverAnalyze and manipulate molecules with RDKit for cheminformatics workflows.
hxk622Parse SMILES and SDF files and calculate molecular descriptors.
RamanEbrahimiPerform molecular I/O, property calculations, and SMARTS substructure searching with RDKit.
