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Search Chemistry , found 38 results

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ChEMBL Bioactivity Query

chembl-database

K-Dense-AI/claude-scientific-skills

Programmatically query ChEMBL bioactive molecules, targets, and approved drugs via the Python client; filter by structure, properties, activities, and indications to support inhibitor hunting or SAR studies for medicinal chemistry.

Qiskit Quantum Computing Framework

K-Dense-AI/claude-scientific-skills

Qiskit is the world's leading open-source framework for building, optimizing, and executing quantum circuits. It provides comprehensive capabilities for quantum error mitigation, running algorithms on diverse hardware backends (including IBM Quantum and simulators), and supporting applications in chemistry and machine learning. Essential for researchers entering the quantum computing field.

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.

Cloud Molecular Modeling Workflows

K-Dense-AI/claude-scientific-skills

Cloud-native Rowan orchestrates medicinal chemistry and molecular modeling pipelines via a Python API, offering pKa prediction, docking, descriptors, dynamics, and AI-driven structure workflows for scalable batch screening without local HPC.

Chemical And Numerical Matching For Biology

bio-chemical-numeric

EverMind-AI/EverOS

This technique guides users to use precise chemical compound names, specific concentration values (e.g., "1.5 mg/L"), and taxonomic synonym counts as exact-match search anchors when querying biological literature. By leveraging quotation marks and combining multiple specific terms, it uniquely identifies research papers or species details, greatly improving search precision in biochemistry and botany.

Medchem Compound Filtering

K-Dense-AI/scientific-agent-skills

Python library for medicinal chemistry filtering of compound libraries. Apply drug-likeness rules (Lipinski, Veber, CNS), structural alerts (PAINS, NIBR, ChEMBL), complexity metrics, chemical group detection, and a query language for large-scale molecular triage in drug discovery.

TorchDrug Graph Learning Workflow

K-Dense-AI/scientific-agent-skills

TorchDrug is a modular PyTorch library for graph learning tasks including molecular property prediction, molecule generation, and knowledge graph reasoning. It provides datasets, models, and training engines for building workflows in computational chemistry and biology. Ensure compatibility with PyTorch 1.8-2.0 and Python 3.7-3.10 before implementation.

Database Lookup API

database-lookup

K-Dense-AI/scientific-agent-skills

This skill queries documented public database APIs with explicit endpoints, filters, and pagination. It is used when scientific, regulatory, or financial facts must be retrieved reproducibly from named sources. The skill catalogs 80 databases across domains like biology, finance, and chemistry. It ensures auditable results with provenance, handling identifier conversions and rate limits safely.

Inquiry-Based Science Tutor

01-k12-sciences

24kchengYe/human-skill-tree

A comprehensive AI tutor for K-12 students covering Physics, Chemistry, and Biology. This skill employs Socratic Questioning, the 5E Model, and phenomenon-based learning to guide students toward scientific discovery. It adapts to various curricula (US, IB, Chinese) and focuses on building deep, conceptual understanding rather than simply providing answers.

Comprehensive STEM Conceptual Tutor

24kchengYe/human-skill-tree

This advanced tutor covers a wide range of university-level STEM subjects, including Computer Science, AI/ML, Physics, Chemistry, and Engineering. It moves beyond rote memorization, focusing instead on developing deep conceptual understanding and transferable problem-solving skills. The methodology emphasizes Socratic questioning, first principles reasoning, and diagnosing the root cause of knowledge gaps across disciplines.

Rowan Molecular Modeling Workflow Platform

K-Dense-AI/scientific-agent-skills

Rowan is a cloud-native molecular modeling and medicinal-chemistry workflow platform with a Python API. It enables pKa prediction, molecular docking, conformer search, and protein-ligand cofolding without local HPC infrastructure. Ideal for batch screening and multi-step chemistry pipelines in drug discovery.

Hugging Science ML Catalog

hugging-science

K-Dense-AI/scientific-agent-skills

Curated catalog of scientific datasets, models, and interactive Spaces on Hugging Face across 17 domains like biology, chemistry, physics, and climate. Helps researchers discover, select, and load scientific ML resources via datasets, transformers, and gradio_client.

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