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Skills IA tools computational chemistry

Découvrez les skills tools computational chemistry, comparez leurs dépôts et consultez leurs instructions.

Catégories: tools computational chemistry

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tools computational chemistry Effacer les filtres

Explorer

GitHub

materials-databases

jkitchin

Expert assistant for accessing materials databases (AFLOW and Materials Project) - query crystal structures, materials properties, thermodynamic data, and computational results from comprehensive databases

GitHub

materials-properties

jkitchin

Expert assistant for calculating materials properties from first-principles using ASE - structure relaxation, surface energies, adsorption, reaction barriers, phonons, elastic constants, and thermodynamic model...

GitHub

fairchem

jkitchin

Expert guidance for Meta's FAIRChem library - machine learning methods for materials science and quantum chemistry using pretrained UMA models with ASE integration for fast, accurate predictions

GitHub

powerful-framework

Salesably

Applies the POWERFUL deal qualification framework to analyze sales opportunities. Use this skill when qualifying deals, assessing opportunity strength, identifying gaps in deal intelligence, or coaching sales t...

GitHub

statistical-analyzer

dkyazzentwatwa

Perform statistical hypothesis testing, regression analysis, ANOVA, and t-tests with plain-English interpretations and visualizations.

GitHub

analyze-equations

mvillmow

Parse and interpret mathematical equations from research papers. Use when extracting formulas for implementation.

GitHub

model-compare

rawwerks

Compare 3D CAD models using boolean operations (IoU, Dice, precision/recall). Use when evaluating generated models against gold references, diffing CAD revisions, or computing similarity metrics for ML training...

GitHub

gcell-pathway

GET-Foundation

Pathway enrichment analysis using gcell. Use this skill when users ask about: - Gene set enrichment analysis - GO (Gene Ontology) enrichment - KEGG pathway analysis - Reactome pathway enrichment - Custom pathwa...

GitHub

gcell-chipatlas

GET-Foundation

ChIP-Atlas epigenome data query using gcell. Use this skill when users ask about: - Finding ChIP-seq, ATAC-seq, or DNase-seq experiments - Searching for transcription factor binding data - Finding histone modif...

GitHub

gcell-celltype

GET-Foundation

Cell type regulatory analysis using gcell. Use this skill when users ask about: - Loading pre-inferred cell types (GET model outputs) - Gene-by-motif matrices showing TF influence on genes - Gene Jacobian analy...

GitHub

gcell-causal

GET-Foundation

Causal network analysis using gcell. Use this skill when users ask about: - Inferring causal relationships from expression data - LiNGAM causal discovery algorithm - Regulatory network construction - Visualizin...

GitHub

gcell-protein

GET-Foundation

Protein structure and interaction analysis using gcell. Use this skill when users ask about: - Protein sequences from gene names - AlphaFold2 structure predictions and pLDDT scores - UniProt protein information...

GitHub

spar

bdsqqq

adversarial review via spawned antithesis agent. use to prune false positives from EXISTING findings. NOT for discovery or when claim is verifiable against single source.

GitHub

sapsii-score

hannesill

Calculate SAPS-II (Simplified Acute Physiology Score II) for ICU patients in MIMIC-IV. Use for mortality prediction, severity assessment, or international ICU benchmarking.

GitHub

vasopressor-equivalents

hannesill

Calculate norepinephrine-equivalent dose for vasopressor comparison in MIMIC-IV. Use for hemodynamic support quantification, shock severity assessment, or vasopressor weaning studies.

GitHub

lods-score

hannesill

Calculate LODS (Logistic Organ Dysfunction Score) for ICU patients in MIMIC-IV. Use for organ dysfunction assessment across 6 systems with weighted scoring.

GitHub

apsiii-score

hannesill

Calculate APACHE III (Acute Physiology Score III) for ICU patients in MIMIC-IV. Use for mortality prediction, severity stratification, case-mix adjustment, or risk-adjusted outcome comparisons.

GitHub

gcs-calculation

hannesill

Extract and calculate Glasgow Coma Scale (GCS) for ICU patients in MIMIC-IV. Use for neurological assessment, consciousness monitoring, or trauma severity scoring.

GitHub

m4-research

hannesill

Start a structured clinical research session. Triggers on "/research", "start research", "new study", "analyze cohort", "investigate hypothesis", "research question", or when users describe clinical research go...

GitHub

sofa-score

hannesill

Calculate SOFA (Sequential Organ Failure Assessment) score for ICU patients in MIMIC-IV. Use for sepsis severity assessment, organ dysfunction quantification, mortality prediction, or Sepsis-3 criteria evaluati...

GitHub

first-icu-stay

hannesill

Identify first ICU stays and first hospital admissions in MIMIC-IV for cohort selection. Use to exclude readmissions, create independent observations, or build adult patient cohorts.

GitHub

oasis-score

hannesill

Calculate OASIS (Oxford Acute Severity of Illness Score) for ICU patients in MIMIC-IV. Use for mortality prediction with fewer variables than APACHE/SAPS, or when lab data is limited.

GitHub

kdigo-aki-staging

hannesill

Calculate KDIGO AKI (Acute Kidney Injury) staging for ICU patients in MIMIC-IV using creatinine and urine output criteria. Use for nephrology research, AKI outcome studies, or renal function monitoring.

GitHub

baseline-creatinine

hannesill

Estimate baseline serum creatinine for AKI assessment in MIMIC-IV. Use for KDIGO staging, AKI research, or renal function baseline establishment.

Le classement utilise les étoiles du dépôt GitHub indexé. Plusieurs skills peuvent partager ce nombre : ce n’est ni un nombre d’installations ni une note de qualité.

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