원클릭으로 Manus에서 모든 스킬 실행

cheminformatics

스타34

포크3

업데이트2026년 7월 1일 10:02

Cheminformatics (mirrors Claude Science's cheminformatics skill). RDKit for descriptors/fingerprints/similarity and molecule drawing, ChEMBL for bioactivity, SAR/screening. Use for small molecules, SMILES, molecular descriptors, ChEMBL, medicinal chemistry. Needs the sci-bio env (rdkit).

설치

Codex 또는 Claude로 설치 이 Prompt를 복사해 Codex, Claude 또는 다른 어시스턴트에 붙여 넣으면 Skill 페이지를 검토하고 설치를 진행할 수 있습니다.

Manus에서 실행

출처

JWM0203

JWM0203/Claude-Science-for-win

GitHub 저장소 열기 Creator 저장소 보기

다운로드

Manus에서 실행

cheminformatics

rdkit (descriptors/fingerprints/similarity/drawing) + connectors/chembl.py (compounds/ targets/activity).

Standard workflow

Read molecules (SMILES/SDF, inputs/); standardize with RDKit (desalt, canonicalize SMILES).
Descriptors + Morgan fingerprints + similarity matrix; cluster/screen as needed; write script to outputs/.
Bioactivity: python connectors/chembl.py activities <CHEMBL_ID> for IC50/Ki, noting assay and units.
Figures (molecule grid, SAR, similarity heatmap) via figure-maker.

Hard rules

State units and assay conditions; record standardization steps (reviewer checks).

이 저장소의 다른 Skills

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crispr-screen

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CRISPR screen design & analysis (mirrors Claude Science's CRISPR screen skill). Designs guide libraries, runs enrichment/depletion analysis on read counts, and traces every hit back to its sgRNA support. Use for sgRNA libraries, screen counts, enrichment analysis.

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data-analysis

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Reproducible data analysis. Uses pandas/numpy/scipy/statsmodels for cleaning, statistics, and modeling; scripts and random seeds all land in the run, and every reported number is recomputable. Use to analyze tabular/matrix data, run statistical tests, or model.

2026-07-0134

figure-maker

JWM0203/Claude-Science-for-win

Publication-grade figures. Uses matplotlib to generate figures from a script (never hand-drawn, never pasted from an unknown source); each figure has a rerunnable script. Layer the global CCF-Figure skill for figure conventions / top-venue layout. Use to draw paper figures and iterate to publication quality.

2026-07-0134

literature-review

JWM0203/Claude-Science-for-win

Provenance-backed literature review. Searches PubMed / Europe PMC / arXiv (connectors/literature.py), dedupes, synthesizes by theme, and attaches a DOI/PMID to every conclusion. Use when you need a literature review, evidence for a claim, or a related-work section.

2026-07-0134

manuscript

JWM0203/Claude-Science-for-win

Manuscript writing and iteration to publication quality. Organizes IMRaD structure, inserts run-generated figures/tables, manages references, and produces docx/pdf/md. Layer the global docx / doc-coauthoring / pdf skills. Use to write a paper draft, methods, results, and iterate.

2026-07-0134

phylogenetics

JWM0203/Claude-Science-for-win

Phylogenetics & evolution (mirrors Claude Science's phylogenetics skill). MAFFT alignment + IQ-TREE tree building + selection/ancestral reconstruction, results shown next to the sequences that produced them. Use for multiple-sequence alignment, phylogenetic trees, selection analysis.

2026-07-0134

원클릭으로 모든 스킬 실행

name	cheminformatics
description	Cheminformatics (mirrors Claude Science's cheminformatics skill). RDKit for descriptors/fingerprints/similarity and molecule drawing, ChEMBL for bioactivity, SAR/screening. Use for small molecules, SMILES, molecular descriptors, ChEMBL, medicinal chemistry. Needs the sci-bio env (rdkit).