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Search SMIL , found 10 results

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Datamol Cheminformatics Helper

K-Dense-AI/claude-scientific-skills

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.

Molecular Featurization Hub

K-Dense-AI/claude-scientific-skills

Molfeat is a Python toolkit that converts SMILES/RDKit molecules into embeddings via 100+ calculators, transformers, and pretrained models for QSAR, screening, similarity search, and deep learning pipelines.

Advanced Molecular Control

K-Dense-AI/claude-scientific-skills

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.

Zinc Compound Access

K-Dense-AI/claude-scientific-skills

Query UCSF’s ZINC22 repository of 230M+ purchasable compounds via the web UI or CartBlanche APIs to fetch IDs/SMILES, run similarity, supplier, or random sampling, and assemble docking-ready libraries for virtual screening.

Datamol Cheminformatics Toolkit

K-Dense-AI/scientific-agent-skills

Pythonic wrapper around RDKit for drug discovery workflows: SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, and parallel batch processing. Returns native RDKit Mol objects.

DeepChem Molecular Property Prediction

K-Dense-AI/scientific-agent-skills

Builds molecular property prediction and MoleculeNet workflows with DeepChem: SMILES and graph featurization, scaffold or grouped holdouts, masked labels, graph models, and pretrained encoder transfer for ADMET, toxicity and solubility ML.

DiffDock Protein-Ligand Docking

K-Dense-AI/scientific-agent-skills

Predicts protein-small-molecule binding poses with DiffDock and DiffDock-L using PDB or sequence plus SMILES/SDF/MOL2, supporting batch docking, pose triage, and confidence interpretation.

Molecular Featurization for ML

K-Dense-AI/scientific-agent-skills

Unified Python library with 100+ molecular featurizers and pretrained embeddings. Converts SMILES or RDKit molecules into ML-ready numerical features for QSAR modeling, virtual screening, similarity search, and deep learning.

RDKit Cheminformatics Toolkit

K-Dense-AI/scientific-agent-skills

Python cheminformatics toolkit for fine-grained molecular control: SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D coordinate generation, similarity, reactions, and visualization.

Animated GitHub Profile README

animated-github-profile

sickn33/agentic-awesome-skills

Build high-impact animated GitHub profile READMEs with pure SVG, CSS keyframes, and SMIL animations, including theme switching, lanyard badges, tech orbits, stat cards, and automated contribution graphs.

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