Results for “chembl”

13 skills

alterlab-chembl

Query ChEMBL via the chembl_webresource_client Python client for curated bioactive molecules and drug-like compound libraries at scale — search compounds by structure or physicochemical properties, retrieve bioactivity measurements (IC50, Ki, EC50), and find inhibitors of a target. Use when screening chemical libraries, mining curated bioactivity for a protein, running SAR studies, or sourcing medicinal-chemistry data; for measured protein-ligand binding affinities (Ki/Kd/IC50) prefer alterlab-bindingdb instead. Part of the AlterLab Academic Skills suite.

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binlog-generation

Add the /bl switch to MSBuild-based commands to generate binary logs for build diagnostics and performance analysis.

Apply medicinal chemistry filters for compound triage: drug-likeness rules (Lipinski, Veber, CNS), structural alert catalogs (PAINS, NIBR, ChEMBL), complexity metrics, and a custom query language for library filtering.

30.2k · bundle

agentskillexchange

semgrep-rule-engine

Runs Semgrep static analysis with custom YAML rules, supporting taint tracking, metavariable comparisons, and pattern-not-inside exclusions for precise vulnerability detection.

Convert chemical structures (SMILES or RDKit molecules) into numerical representations for machine learning using 100+ featurizers, including ECFP, MACCS, descriptors, and pretrained models like ChemBERTa.

30.2k · bundle

alterlab-qiskit

Builds, transpiles, and runs quantum circuits with Qiskit, IBM's quantum computing framework, including Qiskit Runtime primitives (Sampler/Estimator), circuit transpilation, and error mitigation on IBM Quantum hardware. Use when targeting IBM Quantum backends, transpiling circuits, running Runtime sessions or batches, or applying resilience/error mitigation. For Google Quantum AI hardware and NISQ circuits prefer alterlab-cirq; for gradient-trained quantum ML and hybrid quantum-classical models prefer alterlab-pennylane; for open-system Lindblad/master-equation dynamics prefer alterlab-qutip. Part of the AlterLab Academic Skills suite.

沈墨（悬疑剧虚构）认知与表达框架（压缩蒸馏）：创伤反杀叙事、时代灰雾、钢琴意象触发：漫长的季节等。虚构；禁止犯罪模仿

NOXA Fun/DEX collab for Cheshire Terminal — launch feed, DEX registry, QuoterV2 quotes, EVM RPC. One-shot npm package @x402solana/cheshire-noxa.

cx-renewal-risk-review

Use to build an account's cumulative support record ahead of a renewal or QBR, so the review reflects the whole relationship rather than the most recent ticket. Trigger for "prepare for this renewal", "what has this account's support experience been", "which accounts are at risk before renewal", QBR preparation, account health review, or an account that renewed badly with no warning.

IBM quantum computing framework. Use when targeting IBM Quantum hardware, working with Qiskit Runtime for production workloads, or needing IBM optimization tools. Best for IBM hardware execution, quantum error mitigation, and enterprise quantum computing. For Google hardware use cirq; for gradient-based quantum ML use pennylane; for open quantum system simulations use qutip.

Build, optimize, and execute quantum circuits on IBM Quantum hardware or local simulators using Qiskit, including transpilation, primitives, and algorithm libraries.

convert-clojure-elm

Bidirectional conversion between Clojure and Elm. Use when migrating projects between these languages in either direction. Extends meta-convert-dev with Clojure↔Elm specific patterns. Use when migrating Clojure projects to Elm, translating functional patterns from JVM to browser, or building type-safe frontends from Clojure logic. Extends meta-convert-dev with Clojure-to-Elm specific patterns for handling dynamic-to-static typing, REPL-driven to TEA architecture, and side effects to managed effects.

Provides guidance on using the QMT quantitative trading terminal, including strategy development, backtesting, and live trading for Chinese securities markets.