Use this skill for bounded ORCA molecular optimization, frequency, opt+freq thermochemistry, TDDFT, or NMR preparation/execution/analysis after the molecular structure set is already chosen.

q7347387814

문학 및 글쓰기

Results And Discussion Writing

Write Results and Discussion sections that separate observations from interpretation and preserve uncertainty.

q7347387814

학술

Use this skill when the user asks for papers, prior work, benchmark conventions, prior-art mapping, or other explicit evidence grounding from published work, including heterogeneous-catalysis method benchmarks.

q7347387814

데이터 엔지니어링

Adsorption Site Screening

Use this skill for adsorption-site enumeration and adsorbate placement workflows, including candidate screening setup and batch structure generation.

q7347387814

전산화학

Xtb Screen And Prune

Use this skill for bounded xTB screening, optimization, Hessian checking, and ensemble pruning when the main objective is to cheaply rank or clean up molecular candidates before higher-level calculations.

q7347387814

전산화학

Adsorbate And Intermediate Generation

Use this skill for generating adsorbates and reaction intermediates, standardizing molecular inputs, and preparing structures for adsorption placement.

q7347387814

아키텍처 패턴

Nebts And Irc

Use this skill for bounded molecular NEB-TS and IRC workflows in ORCA when the task already has explicit reactant/product or TS-side starting structures.

q7347387814

전산화학

Scan To Ts

Use this skill for a bounded molecular reaction-coordinate workflow that starts from a relaxed scan, identifies a TS-side guess, and refines it with ORCA OptTS.

q7347387814

전산화학

Cheminformatics

Cheminformatics provides computational chemistry workflows using RDKit for molecular property prediction, virtual screening, ADMET analysis, molecular docking preparation, and chemical space exploration.

itallstartedwithaidea3

전산화학

Chembl Database

Query ChEMBL's bioactive molecules and drug discovery data. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki), find inhibitors, perform SAR studies, for medicinal chemistry.

gabrielmoreira3

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Dpdata Cli

A command-line utility for converting and manipulating over 50 atomic simulation data formats, including outputs from DFT and MD software (VASP, LAMMPS, Gaussian, QE, CP2K, ABACUS, etc.). USE WHEN you need to convert structural or trajectory files between different computational chemistry formats, or when parsing raw simulation outputs into structured training datasets (e.g., deepmd/raw, deepmd/npy, deepmd/hdf5) for DeePMD-kit.

GodJh1n5

데이터 엔지니어링

Static

Prepare ABACUS single-point (static SCF) task inputs from a user-provided structure and essential DFT settings. Use when the user needs total-energy/electronic SCF evaluation with explicit ABACUS INPUT/STRU/KPT generation, pseudopotential + orbital mapping, and basis-type selection (PW or LCAO).

GodJh1n5

모니터링

Electronic

Prepare CP2K electronic-analysis task inputs from prior converged context. Use when the user requests post-ground-state electronic analyses and needs prerequisite-aware setup.

GodJh1n5

생물정보학

Rowan: Cloud-Based Quantum Chemistry Platform

Cloud-based quantum chemistry platform with Python API. Preferred for computational chemistry workflows including pKa prediction, geometry optimization, conformer searching, molecular property calculations, protein-ligand docking (AutoDock Vina), and AI protein cofolding (Chai-1, Boltz-1/2). Use when tasks involve quantum chemistry calculations, molecular property prediction, DFT or semiempirical methods, neural network potentials (AIMNet2), protein-ligand binding predictions, or automated computational chemistry pipelines. Provides cloud compute resources with no local setup required.

hxk6225

학술

Uspto Database

Access USPTO APIs for patent/trademark searches, examination history (PEDS), assignments, citations, office actions, TSDR, for IP analysis and prior art searches.

hxk6225

전산화학

Pubchem Database

Query PubChem via PUG-REST API/PubChemPy (110M+ compounds). Search by name/CID/SMILES, retrieve properties, similarity/substructure searches, bioactivity, for cheminformatics.

hxk6225

생물정보학

Matchms

Spectral similarity and compound identification for metabolomics. Use for comparing mass spectra, computing similarity scores (cosine, modified cosine), and identifying unknown compounds from spectral libraries. Best for metabolite identification, spectral matching, library searching. For full LC-MS/MS proteomics pipelines use pyopenms.

hxk6225

전산화학

Datamol

Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.

hxk6225

생물정보학

Chembl Database

Query ChEMBL bioactive molecules and drug discovery data. Search compounds by structure/properties, retrieve bioactivity data (IC50, Ki), find inhibitors, perform SAR studies, for medicinal chemistry.

hxk6225

전산화학

Zinc Database

Access ZINC (230M+ purchasable compounds). Search by ZINC ID/SMILES, similarity searches, 3D-ready structures for docking, analog discovery, for virtual screening and drug discovery.

hxk6225

생물정보학

Adsorption Screening

Use this skill for adsorption-candidate generation, execution, and first-pass ranking when screening one adsorbate across one slab family with reproducible site provenance and thermochemistry-ready metadata.

q7347387814

전산화학

Scientific Writing

Draft a concise IMRAD-style paper for a BO-backed chemistry or materials study from research-agent artifacts, or generate LaTeX technical reports.

igreat4

머신러닝

Nmr Ensemble Workup

Use this skill for a bounded flexible-molecule NMR workflow that requires conformer generation, xTB cleanup, ORCA NMR execution, and evidence handoff for later Boltzmann aggregation.

q7347387814

전산화학

Crn Topology

Chemical Reaction Network topology for generating and analyzing reaction

majiayu0004

과학 컴퓨팅

Rdkit

Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard w

ViggyV4

생물정보학

Conformer Search And Preopt

Use this skill for one molecular conformer-search episode that starts from a SMILES string or one seed structure, expands into a conformer ensemble, prunes it, and produces xTB-optimized candidates for downstream ORCA work.

q7347387814

전산화학

Medchem

Medicinal chemistry filters. Apply drug-likeness rules (Lipinski, Veber), PAINS filters, structural alerts, complexity metrics, for compound prioritization and library filtering.

ViggyV4

전산화학

Chembl Database

ViggyV4

전산화학

Reaction Neb Analysis

Use this skill for end-to-end NEB pathway setup, execution, and post-analysis when a reaction coordinate needs a barrier estimate and image-profile artifacts rather than just an image tree.

q7347387814

과학 컴퓨팅

Thermo Free Energy And Reporting

Use this skill for thermodynamic and free-energy post-processing, result normalization, explicit adsorbate-only frequency-job SOP, and concise reporting standards for catalyst comparison.

q7347387814

화학자

화학자

Orca Optfreq Thermochemistry

Results And Discussion Writing

Literature Grounding

Adsorption Site Screening

Xtb Screen And Prune

Adsorbate And Intermediate Generation

Nebts And Irc

Scan To Ts

Cheminformatics

Chembl Database

Dpdata Cli

Static

Electronic

Rowan: Cloud-Based Quantum Chemistry Platform

Uspto Database

Pubchem Database

Matchms

Datamol

Chembl Database

Zinc Database

Adsorption Screening

Scientific Writing

Nmr Ensemble Workup

Crn Topology

Rdkit

Conformer Search And Preopt

Medchem

Chembl Database

Reaction Neb Analysis

Thermo Free Energy And Reporting