Skill UI

Datamol wraps RDKit with Pythonic APIs tailored for drug discovery, offering SMILES/SELFIES/InChI parsing, standardization, descriptor and fingerprint calculation, clustering, 3D conformer workflows, and parallel/cloud-aware batch I/O while returning native rdkit.Chem.Mol objects.

RDKit delivers a Python-based cheminformatics toolkit for parsing SMILES/SDF, computing descriptors, generating 2D/3D coordinates, fingerprinting, searching substructures, managing reactions, and visualizing molecules, ideal for drug discovery and computational chemistry workflows.

Umap provides uniform manifold approximation for dimension reduction and visualization, helping data scientists explore high-dimensional embeddings through interpretable 2D/3D layouts.

Datamol provides a simplified, Pythonic abstraction layer over RDKit, making complex molecular operations accessible for chemical data science. It supports core functionalities including SMILES parsing, structure standardization, calculation of molecular descriptors (e.g., LogP, MW), 3D conformer generation, and efficient parallel batch processing. It is ideal for streamlining molecular data handling in drug discovery and chemical research pipelines.

A comprehensive guide to MATLAB and GNU Octave, covering core scientific computing tasks. This skill details capabilities in matrix operations, linear algebra, data visualization (2D/3D), statistical analysis, signal processing, and solving differential equations. It is ideal for users requiring complex numerical simulation, data modeling, and scientific scripting.

Matplotlib is Python's foundational library for creating highly customizable static, animated, and interactive visualizations. It supports various plot types (line, scatter, heatmap, 3D) and offers both pyplot and object-oriented interfaces. Ideal for generating publication-quality scientific charts, complex multi-panel figures, and integrating into notebooks.

UMAP (Uniform Manifold Approximation and Projection) is a powerful technique for non-linear dimensionality reduction. This skill enables the creation of scalable, structure-preserving embeddings (2D/3D) for visualization, clustering preprocessing, and advanced machine learning feature engineering. It supports various metrics (e.g., Euclidean, Cosine) and supervised learning workflows.