AI导哈

其他

molfeat

k-dense-ai/scie…t-skills

Featurizes small molecules with Molfeat for QSAR/QSPR, chemical similarity, virtual screening, and molecular ML. Covers ECFP/MACCS fingerprints, RDKit descriptors, pharmacophores, pretrained embeddings, configuration persistence, and molecule-to-label alignment.

  • 1926 次安装
  • 5.5万 星标
  • 收录于

安装命令

npx skills add https://github.com/k-dense-ai/scientific-agent-skills --skill molfeat

SKILL.md

Molfeat — Small-molecule featurization

When to use

Use this skill to turn SMILES or RDKit molecules into fingerprints, descriptors, pharmacophores, or pretrained embeddings for molecular machine learning and similarity search. Compare representations on the same molecular split and assay endpoint.

This skill targets Molfeat 1.0.0. The previous 0.11 runtime guidance is obsolete: 1.x supports modern Python and removes DGL/DGLLife, legacy Graphormer, and protein adapters. Historical model-store cards can still name removed adapters. The tagged 1.0 migration guide and source take precedence over older pages still served at the documentation's stable URL.

Installation

Create an isolated environment. Core examples were executed on Python 3.13.3/macOS Apple Silicon with Molfeat 1.0.0, datamol 0.13.0, RDKit 2026.03.6, and PyTorch 2.14.1.

相关 Skills

scientific-writingk-dense-ai/scie…t-skillsDrafts, revises, and audits scientific manuscripts or reports with explicit evidence provenance, reporting-guideline coverage, authorship accountability, confidentiality controls, and local consistency checks. Use for manuscript sections, references, declarations, tables, figures, or submission preparation when scientific accuracy and traceability matter.营销与写作2480scientific-visualizationk-dense-ai/scie…t-skillsCreates and audits truthful, accessible, publication-ready scientific figures with Matplotlib, Seaborn, or Plotly. Use it for figure design, multi-panel layouts, uncertainty and missing-data displays, color/contrast review, image metadata validation, and journal export planning.数据与研究2447scientific-critical-thinkingk-dense-ai/scie…t-skillsEvaluates scientific claims and evidence quality. Applies to experimental design validity, biases and confounders, statistical interpretation, evidence grading frameworks (GRADE, Cochrane Risk of Bias), and teaching critical analysis. Supports evidence appraisal and identifying flaws; formal peer review writing belongs to peer-review.测试与安全2404literature-reviewk-dense-ai/scie…t-skillsConducts systematic, scoping, and narrative literature reviews using PubMed, arXiv, bioRxiv, Semantic Scholar, and other appropriate sources. Use for research synthesis, reproducible literature searches, screening, citation checking, or preparing Markdown and PDF reviews. Tracks search coverage, records versus studies, and evidence limitations; supports meta-analysis planning but does not supply a meta-analysis engine.测试与安全2382scientific-brainstormingk-dense-ai/scie…t-skillsFacilitates evidence-aware scientific ideation with independent generation, structured discussion, explicit assumptions, transparent evaluation, adversarial review, and decision logs. Use for early-stage research brainstorming or prioritizing candidate directions; hand off empirical validation, study design, ethics or regulatory review, and clinical questions to appropriate experts or skills.智能体工作流2335statistical-analysisk-dense-ai/scie…t-skillsGuided statistical analysis for research data - test selection, assumption checking, effect sizes, power analysis, Bayesian alternatives, and APA-formatted reporting. Use whenever a user wants to compare groups, test a hypothesis, analyze experimental or survey data, check statistical assumptions, compute required sample sizes, or write up results - even if they never name a specific test. Covers t-tests, ANOVA, chi-square, correlation, regression, non-parametric and Bayesian methods. For low-level model APIs, see the statsmodels and pymc skills.数据与研究2318