Calculate molecular descriptors and generate fingerprints from SMILES using RDKit.
npx skills add https://github.com/Yezez9/Research-Agent --skill rdkit-yezez9
Please help me install this Agent Skill. Skill: rdkit Source: https://github.com/Yezez9/Research-Agent/tree/main/scientific-skills/rdkit Command: npx skills add https://github.com/Yezez9/Research-Agent --skill rdkit-yezez9
This Skill provides a powerful and comprehensive toolkit for cheminformatics tasks, enabling detailed analysis, manipulation, and generation of molecular structures and properties.
Use the rdkit skill to calculate the molecular weight and LogP for the SMILES string 'CCO'.
High-intent search queries and answers about installing and using this skill.
Molecular descriptor calculation from SMILES strings involves parsing the chemical structure and computing properties like LogP and TPSA. This Skill handles descriptor calculation using RDKit to evaluate drug-likeness properties for computational chemistry workflows.
Yes, substructure searching is supported for drug discovery workflows. You can screen large compound libraries by defining a query substructure and identifying matching molecules, enabling similarity-based screening to find compounds similar to a known active compound.
Generating molecular fingerprints for cheminformatics analysis involves encoding molecular structures into numerical bit vectors. This Skill supports Morgan and MACCS fingerprint generation, allowing you to represent molecules for similarity comparisons and screening tasks.
RDKit installation is required for all functionalities including 2D and 3D coordinate generation. This Skill depends entirely on the RDKit library to perform structure generation, coordinate calculation, and molecular manipulation.
Handling chemical reactions and visualizing molecules involves parsing reaction SMARTS and generating structural depictions. This Skill supports reaction handling and molecule visualization using RDKit capabilities for computational chemistry structure generation tasks.
felixboehmCalculate molecular descriptors and generate fingerprints from SMILES strings using RDKit.
AlterLab-IEUConvert SMILES and RDKit molecules into machine-learning-ready feature vectors.
robotlearning123Analyze and manipulate molecular structures with RDKit for cheminformatics operations.
tondevrelCalculate molecular descriptors and properties from SMILES strings using RDKit.
