Use when you have raw or processed MSI data (in imzML or rMSIproc formats) and need to identify and annotate matrix-related peaks before statistical analysis or metabolite…
Use when when extracting and validating chromatographic peaks for target molecules from centroided mzML files, particularly when working with multiple isotopologues and adducts…
Use when when you have aligned peak data from molecular networking (with m/z, intensity, retention time, and alignment quality metrics across multiple spectra) and need to…
Use when you have raw mzML files and feature tables (CSV format from mzMine or XCMS) from untargeted LCMS experiments and need to distinguish true metabolite peaks from false…
Use when you have preprocessed MSI data (as a CSV intensity matrix or Cardinal MSProcessedImagingExperiment object) and suspect that observed peaks include both parent ions and…
Use when you have a high-resolution LC-MS/MS experiment with a measured [M+H]+ or [M-H]− ion mass and optionally a parent ion fragmentation spectrum (peak list with m/z and…
Use when you have generated or obtained a two-dimensional mass-spectrometry intensity matrix (m/z × retention time scan points) with simulated or experimental peak shapes, noise,…
Use when you have individual MS/MS spectra or batch .mgf files from untargeted metabolomics experiments and need to search them against domain-specific reference libraries (e.
Use when you have high-resolution LC-MS data processed through both XCMS feature detection and RAMClustR clustering, and you need to verify the reliability of molecular weight…
Use when you have loaded a Bruker Solarix transient file (.d format with .ser or .fid content) and need to generate a processed mass spectrum for peak picking and molecular…
Use when you have raw GC-MS data in netCDF or vendor-specific binary format and need to separate co-eluting compounds and extract clean mass spectra for each individual chemical…
Use when you have an experimental MS/MS spectrum (e.g., from MassBank or acquired data) for a single metabolite with known accurate precursor m/z and adduct type, and you need to…
Use when after computing all pairwise mass differences from a mass spectrometry imaging dataset, when you need to identify which mass differences correspond to real molecular…
Use when when processing raw or centroid mass spectra (e.g., ESI-MS or FT-ICR data from Bruker .d or Thermo .raw formats) and you need to remove instrument noise and low-abundance…
States of matter, phase transitions, kinetic molecular theory, atmospheric chemistry, green chemistry, and sustainable synthesis.
Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library fi — from…
Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library fi — from…
Use when targeting Nature Chemistry (Nat Chem) or deciding whether a chemistry manuscript fits this Springer Nature venue.
Use when targeting Nature Reviews Chemistry (Nat Rev Chem) or deciding whether a chemistry review proposal fits this commissioned, authoritative-review venue.
Use when you have negative-mode MS/MS spectra with annotated molecular formulas and negative adducts (from repositories like MassIVE or MetaboLights), and your current formula…
Use when you have raw floating-point m/z and intensity arrays extracted from mass-spectrometry experiments (e.g., from mzML or mzXML files) and need to compress them for storage…
Carbon chemistry, functional groups, IUPAC nomenclature, isomerism, reaction mechanisms (substitution, elimination, addition), polymers, and biochemistry basics.
Chemical equilibrium, chemical kinetics, and electrochemistry — the quantitative core of physical chemistry.
Use when working with the non-metallic engineering materials — polymers, ceramics, or composites — and you need to reason about structure, processing, or properties.
物性計算とMD後処理を扱うスキルです。 ElasticTensorFeature, PostElasticPropertiesFeature, 弾性定数, elastic, Young率, バルク弾性率, ForceConstantFeature, PostPhononBandFeature, PostPhononDOSFeature,…
Use when you have raw CE-MS or LC-MS instrument files (stored as OnDiskMSnExp objects or similar Bioconductor containers) and need to extract quantitative features (migration…
Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similar — from…
Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similar — from…
Cheminformatics toolkit for molecular analysis and virtual screening: SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints (Morgan/ECFP, MACCS), Tanimoto similarity,…
Balancing chemical equations, reaction classification, stoichiometric calculations, acid-base chemistry, oxidation-reduction (redox) reactions, and thermochemistry.
Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptor — from…
鲁科版高中化学同步 Skill是面向课前预习、课后作业、同步巩固、单元复习、错题巩固、期中期末复习、高考复习的产品级 Hermes Skill，年级、册别、单元、知识点和难度通过参数传入。 Workflow: senior_chemistry_lk_textbook_sync.run.
高中化学快速巩固 Skill是面向每日打卡、同步巩固的产品级 Hermes Skill，年级、册别、单元、知识点和难度通过参数传入。 Workflow: senior_chemistry_quick_practice.run.
人教版高中化学同步 Skill是面向课前预习、课后作业、同步巩固、单元复习、错题巩固、期中期末复习、高考复习的产品级 Hermes Skill，年级、册别、单元、知识点和难度通过参数传入。 Workflow: senior_chemistry_rj_textbook_sync.run.
Skill de Química Básica para resolución de problemas de estructura atómica, tabla periódica, enlaces, estequiometría y reacciones químicas a nivel de Secundaria y Bachillerato.
Use when when preprocessing raw SMILES strings from external chemistry databases (e.g., CCSBase, METLIN-CCS, or custom compound libraries) that may contain multiple valid but…
Use when you have LC-IM-MS/MS experimental data (raw mzML or vendor format) containing signals from N-Me derived unsaturated sterol lipids and need to assign double-bond positions…
Generate comprehensive company valuation reports as polished HTML/PDF. Use when user asks for stock valuation, company analysis, investment thesis, or deep-dive on a ticker.
Use when you have GNPS-style MGF spectral files from MS/MS experiments and need to predict the molecular structure (as SMILES) of unknown compounds.
Use when you have an unknown MS/MS spectrum (tandem mass spectrum) with a measured precursor m/z and fragment peaks, and you need to assign the most likely molecular formula and…
Analyze roster fit and personality dynamics. Leadership assessment, role clarity, locker room culture, trade/signing impact.
Use when you have LC-IM-MS/MS raw data from multiple tissue samples and need to identify and quantify unsaturated sterol lipids at the isomer level (distinguishing double-bond…
Use when after feature detection has produced a feature table with zero and missing values (sparse abundance matrix) but before multivariate statistical analysis or annotation.
B&W film development chemistry expert — MUST use for any question or code task touching film development chemistry, mixing, or timing logic in this codebase.
Predicts whether point defects (vacancies and interstitials) in ionic compounds and semiconductors act as donors or acceptors.
Use when when you have paired mass spectra and molecular structure data and need to train a unified model for structure elucidation.
Use when when you have a metabolite structure (SMILES or molecular graph) and need to predict its ionization behavior in a mass spectrometry experiment using a specific…
DFT, molecular simulation, and reaction prediction tools for chemists
把初中化学考试备考从“泛泛刷题”变成诊断、提分优先级、限时训练、错题复盘和下次复测的闭环，帮助用户知道现在最该抓什么、每天怎么练、怎么判断有没有进步。 Workflow: junior_chemistry_exam_review.run.
把鲁科版初中化学的年级、册别、单元和学习场景，转成预习、同步练习、错题追练、单元复习和考前巩固等可直接执行的学习任务。让化学同步学习不止记结论，而是能解释现象、写对符号、看懂实验。 Workflow: junior_chemistry_lk_textbook_sync.run.
把人教版初中化学的年级、册别、单元和学习场景，转成预习、同步练习、错题追练、单元复习和考前巩固等可直接执行的学习任务。让化学同步学习不止记结论，而是能解释现象、写对符号、看懂实验。 Workflow: junior_chemistry_rj_textbook_sync.run.
把高中化学考试备考从“泛泛刷题”变成诊断、提分优先级、限时训练、错题复盘和下次复测的闭环，帮助用户知道现在最该抓什么、每天怎么练、怎么判断有没有进步。 Workflow: senior_chemistry_exam_review.run.
帮助化学老师生成少而准、可批改、能反映真实掌握情况的分层作业，避免把作业变成题量堆叠。 Workflow: teacher_chemistry_homework_generation.run.
帮助化学老师把“这节课讲什么”升级为目标、活动、提问、练习和评价一致的课堂设计，重点围绕微观解释、实验现象、化学用语和反应规律。 Workflow: teacher_chemistry_lesson_planning.run.
帮助化学老师把一个单元复习成知识结构、典型错因、主动回忆和再练习的闭环，而不是重新讲一遍。 Workflow: teacher_chemistry_unit_review.run.