Parse, standardize, and analyze molecular data with RDKit via a Pythonic interface.
npx skills add https://github.com/hxk622/TokenDance --skill datamol-hxk622
Please help me install this Agent Skill. Skill: datamol Source: https://github.com/hxk622/TokenDance/tree/main/backend/app/skills/builtin/scientific/chemistry/datamol Command: npx skills add https://github.com/hxk622/TokenDance --skill datamol-hxk622
This Skill simplifies complex molecular cheminformatics tasks, enabling faster and more efficient drug discovery and development workflows.
Use the datamol skill to convert the SMILES string 'CCO' into an RDKit molecule object.
High-intent search queries and answers about installing and using this skill.
Calculate molecular descriptors and ECFP fingerprints for drug candidates by parsing SMILES or SDF files into RDKit molecule objects. This Skill provides a Pythonic interface for batch processing to compute structural descriptors and generate fingerprints for machine learning analysis.
Standardize and convert molecular formats like SMILES and SDF in batch for cheminformatics using this Pythonic RDKit interface. It handles molecular parsing and standardization, supporting parallelization to efficiently process large datasets of molecules.
Cluster similar molecules and identify diverse screening libraries by computing molecular fingerprints and performing similarity computations. This Skill handles clustering and scaffold analysis to group structurally similar molecules and highlight distinct sets for drug discovery.
Yes, this RDKit interface supports 3D conformer generation for conformational analysis. It generates and analyzes 3D molecular structures directly within your Python workflow to facilitate drug discovery and development tasks.
Perform scaffold analysis to identify structurally distinct groups in a molecule dataset by applying RDKit's core functionalities through this Skill. It enables scaffold extraction and clustering to evaluate structural diversity across chemical libraries.
Yes, visualize molecular data and structures generated from RDKit using this Skill. It provides visualization capabilities alongside standard cheminformatics tasks, allowing you to render molecular formats and analyze structural outputs directly in Python.
pradyumnasagarRead and write molecular file formats with RDKit and Open Babel.
hxk622Convert SMILES strings and RDKit molecules into numerical feature vectors.
ovachieverAnalyze and manipulate molecules with RDKit for cheminformatics workflows.
Estrella-231Compute cheminformatics descriptors, fingerprints, and SMARTS substructure matches from SMILES/SDF/MOL inputs.
