[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"skill:01M6DCFR1ATTZJHR9B4VA3RJVF":3,"skill-same:01M6DCFR1ATTZJHR9B4VA3RJVF":64},{"skillNo":4,"name":5,"nameZh":6,"description":7,"descriptionZh":6,"repositoryFullName":8,"ownerLogin":9,"ownerAvatarUrl":10,"ownerAccountNo":11,"ownerDisplayName":12,"repositoryNo":13,"starsCount":14,"licenseSpdxId":15,"licenseFileUrl":6,"sourceHtmlUrl":16,"categories":17,"keywords":18,"publishedAt":39,"linkOnly":40,"markdownContent":41,"markdownBody":42,"frontMatter":43,"refName":44,"commitSha":45,"skillDirectory":46,"forksCount":14,"repositoryHtmlUrl":47,"repositoryHomepageUrl":6,"ownerHtmlUrl":48,"ownerBlogUrl":6,"ownerDescription":6,"updatedAt":49,"install":50,"resources":63},"01M6DCFR1ATTZJHR9B4VA3RJVF","compchem-validators",null,"Use when a docking \u002F MD \u002F free-energy campaign needs an OUTPUT quality gate - post-dock pose validity (PoseBusters), a cheap-tier prefilter before the token-gated tiers (Uni-Dock GPU-Vina before Glide, Boltz-2 affinity before FEP+\u002FQDX credits), or a \"docking done \u002F ΔG=… \u002F MD converged\" claim that should be backed by a validity artifact before it is treated as done. compchem-preflight guards INPUT; this skill guards OUTPUT (a pose can score well yet be physically impossible). Also the map for the open-weights compute arm - MACE-OFF near-DFT MD, OpenFE token-free FEP twin, REINVENT 4 generative loop, PLINDER leakage-free splits, and the TxAgent\u002FToolUniverse grounded-reasoning pattern (Opus reasoner, not the fine-tuned model). All ride the existing schrodinger \u002F qdx-rush \u002F cloud-hub MCPs - scientific compute is NOT agent runtime. Do NOT use for the receptor-prep-to-dock pipeline itself (use structure-based-screening) or license-free cheminformatics (use cheminformatics-rdkit).","Prekzursil\u002Fagent-skills-toolchain","Prekzursil","https:\u002F\u002Favatars.githubusercontent.com\u002Fu\u002F54636077?v=4","01M6DACZ1PCQHD99SCR1YXG28B","Andrei Mihai Visalon","01M6DACZ670WZF535V3WYYSS4Z",0,"MIT","https:\u002F\u002Fgithub.com\u002FPrekzursil\u002Fagent-skills-toolchain\u002Fblob\u002Fmain\u002Fplatform\u002Frouting\u002Ffixtures\u002Fhome\u002F.agents\u002Fskills\u002Fcompchem-validators\u002FSKILL.md",[],[19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38],"compchem validators","do","free","as","runtime","docking","map","compute","done","claim","quality gate","ride","campaign","use","model","loop","open","rdkit","pipeline","license","2026-11-10 10:12:30",false,"---\nname: compchem-validators\ndescription: Use when a docking \u002F MD \u002F free-energy campaign needs an OUTPUT quality gate - post-dock pose validity (PoseBusters), a cheap-tier prefilter before the token-gated tiers (Uni-Dock GPU-Vina before Glide, Boltz-2 affinity before FEP+\u002FQDX credits), or a \"docking done \u002F ΔG=… \u002F MD converged\" claim that should be backed by a validity artifact before it is treated as done. compchem-preflight guards INPUT; this skill guards OUTPUT (a pose can score well yet be physically impossible). Also the map for the open-weights compute arm - MACE-OFF near-DFT MD, OpenFE token-free FEP twin, REINVENT 4 generative loop, PLINDER leakage-free splits, and the TxAgent\u002FToolUniverse grounded-reasoning pattern (Opus reasoner, not the fine-tuned model). All ride the existing schrodinger \u002F qdx-rush \u002F cloud-hub MCPs - scientific compute is NOT agent runtime. Do NOT use for the receptor-prep-to-dock pipeline itself (use structure-based-screening) or license-free cheminformatics (use cheminformatics-rdkit).\n---\n\n# Compchem validators (guard the OUTPUT of a compchem run)\n\n`compchem-preflight` and [[structure-based-screening]] get you a *docked, rescored pose*.\nNothing then checks whether that pose is **physically real** or whether the expensive tier\nwas **worth spending**. This skill is the output-side quality layer — the domain expression\nof the owner's *quality-no-faking* creed.\n\n**Core principle:** a good docking *score* is not evidence of a good *pose*. Glide\u002FVina will\nhappily rank a ligand with overlapping atoms, snapped bonds, or a strained ring. Before any\n\"docking done \u002F ΔG = … \u002F MD converged\" claim is treated as done, it should carry a\n**validity artifact** — a PoseBusters pass, a redock RMSD, or an MD-convergence check.\n\nEvidence: MASTER-DECISION-QUEUE **E.4** (PoseBusters · Uni-Dock · Boltz-2 · MACE-OFF · OpenFE ·\nREINVENT 4 · PLINDER · TxAgent pattern) and COUNCIL-VERDICT **C5** (shadow-mode discipline) \u002F\n**C1.5** (domain gates are project-scoped, off-by-default globally).\n\n---\n\n## What ships here (two runnable helpers + a map)\n\n| File | What it does | Runs without heavy deps? |\n|------|--------------|--------------------------|\n| `posebusters.py` | `check_pose` \u002F `check_poses` pose validity **+** `compchem_claim_advisory` shadow claim-gate | Yes — real PoseBusters when installed, else a coarse geometry floor; the claim-gate is pure-Python |\n| `prefilters.py`  | `prefilter_rank` \u002F `prefilter_by_percentile` cheap-tier gating **+** `estimate_savings` funnel economics **+** `STAGE_MCP_ROUTES` | Yes — pure-Python + numpy |\n\n### 1. Pose validity — `posebusters.py`\n### 2. The SHADOW claim-gate — `compchem_claim_advisory`\n### 3. Cheap-tier prefilter — `prefilters.py`\n### 4. The open-weights compute arm (the map — rides existing MCPs)\n### Consumption notes (read before importing)\n### Related\n","# Compchem validators (guard the OUTPUT of a compchem run)\n\n`compchem-preflight` and [[structure-based-screening]] get you a *docked, rescored pose*.\nNothing then checks whether that pose is **physically real** or whether the expensive tier\nwas **worth spending**. This skill is the output-side quality layer — the domain expression\nof the owner's *quality-no-faking* creed.\n\n**Core principle:** a good docking *score* is not evidence of a good *pose*. Glide\u002FVina will\nhappily rank a ligand with overlapping atoms, snapped bonds, or a strained ring. Before any\n\"docking done \u002F ΔG = … \u002F MD converged\" claim is treated as done, it should carry a\n**validity artifact** — a PoseBusters pass, a redock RMSD, or an MD-convergence check.\n\nEvidence: MASTER-DECISION-QUEUE **E.4** (PoseBusters · Uni-Dock · Boltz-2 · MACE-OFF · OpenFE ·\nREINVENT 4 · PLINDER · TxAgent pattern) and COUNCIL-VERDICT **C5** (shadow-mode discipline) \u002F\n**C1.5** (domain gates are project-scoped, off-by-default globally).\n\n---\n\n## What ships here (two runnable helpers + a map)\n\n| File | What it does | Runs without heavy deps? |\n|------|--------------|--------------------------|\n| `posebusters.py` | `check_pose` \u002F `check_poses` pose validity **+** `compchem_claim_advisory` shadow claim-gate | Yes — real PoseBusters when installed, else a coarse geometry floor; the claim-gate is pure-Python |\n| `prefilters.py`  | `prefilter_rank` \u002F `prefilter_by_percentile` cheap-tier gating **+** `estimate_savings` funnel economics **+** `STAGE_MCP_ROUTES` | Yes — pure-Python + numpy |\n\n### 1. Pose validity — `posebusters.py`\n### 2. The SHADOW claim-gate — `compchem_claim_advisory`\n### 3. Cheap-tier prefilter — `prefilters.py`\n### 4. The open-weights compute arm (the map — rides existing MCPs)\n### Consumption notes (read before importing)\n### Related\n",{"name":5,"description":7},"main","a298c929b6cbd662e1fce54302ce520d5ceea1a5","platform\u002Frouting\u002Ffixtures\u002Fhome\u002F.agents\u002Fskills\u002Fcompchem-validators","https:\u002F\u002Fgithub.com\u002FPrekzursil\u002Fagent-skills-toolchain","https:\u002F\u002Fgithub.com\u002FPrekzursil","2026-11-02 14:30:57",{"source":8,"skillName":5,"commands":51,"prompt":61,"zipAvailable":62},[52,55,58],{"tool":53,"command":54},"npx","npx skills add Prekzursil\u002Fagent-skills-toolchain --skill compchem-validators",{"tool":56,"command":57},"bunx","bunx skills add Prekzursil\u002Fagent-skills-toolchain --skill compchem-validators",{"tool":59,"command":60},"pnpm","pnpm dlx skills add Prekzursil\u002Fagent-skills-toolchain --skill compchem-validators","安装技能，技能地址：https:\u002F\u002Fgithub.com\u002FPrekzursil\u002Fagent-skills-toolchain\u002Fblob\u002Fmain\u002Fplatform\u002Frouting\u002Ffixtures\u002Fhome\u002F.agents\u002Fskills\u002Fcompchem-validators\u002FSKILL.md",true,[],[65,86,113,140,154,170],{"skillNo":66,"name":67,"nameZh":6,"description":68,"descriptionZh":6,"repositoryFullName":8,"ownerLogin":9,"ownerAvatarUrl":10,"ownerAccountNo":11,"ownerDisplayName":12,"repositoryNo":13,"starsCount":14,"licenseSpdxId":15,"licenseFileUrl":6,"sourceHtmlUrl":69,"categories":70,"keywords":71,"publishedAt":39},"01M6DF7D7478R55P46REYH4QAC","clarify-requirements","Resolve genuine pre-execution ambiguity by scanning repo context, generating 1-6 grounded options, and asking 1-3 focused questions via AskUserQuestion. NOT for mid-task use (injection risk); NOT when the goal is already unambiguous; use to disambiguate vague prompts before any file edits.","https:\u002F\u002Fgithub.com\u002FPrekzursil\u002Fagent-skills-toolchain\u002Fblob\u002Fmain\u002Ftools\u002Fworkspace-hooks\u002Fskills\u002Fclarify-requirements\u002FSKILL.md",[],[72,73,74,75,76,77,78,79,80,32,81,82,83,84,85],"clarify requirements","clarify","requirements","risk","options","task","prompts","goal","scanning","context","repo","injection","execution","file",{"skillNo":87,"name":88,"nameZh":6,"description":89,"descriptionZh":6,"repositoryFullName":8,"ownerLogin":9,"ownerAvatarUrl":10,"ownerAccountNo":11,"ownerDisplayName":12,"repositoryNo":13,"starsCount":14,"licenseSpdxId":15,"licenseFileUrl":6,"sourceHtmlUrl":90,"categories":91,"keywords":97,"publishedAt":39},"01M6DF79CA4BHJS66J8EZDBPWJ","openmm-md","Run FREE, open-source, Windows-native GPU molecular dynamics via the openmm-md MCP (OpenMM + CUDA on the local NVIDIA GPU). Use for protein \u002F protein-ligand MD when you want a free stack or are on Windows without a Schrodinger license. Covers the full workflow (prepare, solvate, minimize, equilibrate, production, analyze, mmgbsa) AND an honest decision guide vs Schrodinger Desmond, including how to run Desmond legitimately on Linux or a cloud GPU with a real license. This is a deliberately LESSER free alternative and does NOT replace the schrodinger MCP tools. Do NOT use it to pick a free tool when a validated FEP+, WaterMap, IFD-MD, or Prime MM-GBSA result is actually required.","https:\u002F\u002Fgithub.com\u002FPrekzursil\u002Fagent-skills-toolchain\u002Fblob\u002Fmain\u002Ftools\u002Fmcp\u002Fopenmm-md-mcp\u002Fskill\u002Fopenmm-md\u002FSKILL.md",[92],{"categoryNo":93,"categoryName":94,"taxonomyType":95,"taxonomyTypeDesc":96},"01JBSEEDCAT000000000000023","Skill与智能体开发","SCENARIO","使用场景",[98,99,100,101,102,103,104,105,35,106,107,38,108,109,32,21,110,111,20,112],"openmm md","how","decision","pick","linux","analyze","tool","stack","NVIDIA","gpu","workflow","windows","molecular dynamics","local","MCP",{"skillNo":114,"name":115,"nameZh":6,"description":116,"descriptionZh":6,"repositoryFullName":8,"ownerLogin":9,"ownerAvatarUrl":10,"ownerAccountNo":11,"ownerDisplayName":12,"repositoryNo":13,"starsCount":14,"licenseSpdxId":15,"licenseFileUrl":6,"sourceHtmlUrl":117,"categories":118,"keywords":125,"publishedAt":39},"01M6DF76C1MG85VEWP8VZCBNMN","visual-review","Take screenshots of web pages and UI using Playwright for visual review and iteration","https:\u002F\u002Fgithub.com\u002FPrekzursil\u002Fagent-skills-toolchain\u002Fblob\u002Fmain\u002Ftools\u002Feditor\u002Fmetaswarm\u002Fskills\u002Fvisual-review\u002FSKILL.md",[119,122],{"categoryNo":120,"categoryName":121,"taxonomyType":95,"taxonomyTypeDesc":96},"01JBSEEDCAT000000000000003","演示文稿",{"categoryNo":123,"categoryName":124,"taxonomyType":95,"taxonomyTypeDesc":96},"01JBSEEDCAT000000000000008","测试与质量",[126,127,128,129,130,131,132,133,134,135,99,136,137,138,139],"review","visual","visual review","pages","web","false","iteration","take","check","slides","ui","screenshot","playwright","screenshots",{"skillNo":141,"name":142,"nameZh":6,"description":143,"descriptionZh":6,"repositoryFullName":8,"ownerLogin":9,"ownerAvatarUrl":10,"ownerAccountNo":11,"ownerDisplayName":12,"repositoryNo":13,"starsCount":14,"licenseSpdxId":15,"licenseFileUrl":6,"sourceHtmlUrl":144,"categories":145,"keywords":146,"publishedAt":39},"01M6DF73AQVCBZKEN0YXEX9FXP","status","Diagnostic status report — shows metaswarm installation state, project setup, and potential issues","https:\u002F\u002Fgithub.com\u002FPrekzursil\u002Fagent-skills-toolchain\u002Fblob\u002Fmain\u002Ftools\u002Feditor\u002Fmetaswarm\u002Fskills\u002Fstatus\u002FSKILL.md",[],[142,147,148,149,150,151,152,153],"setup","report","project","installation","project setup","issues","state",{"skillNo":155,"name":156,"nameZh":6,"description":157,"descriptionZh":6,"repositoryFullName":8,"ownerLogin":9,"ownerAvatarUrl":10,"ownerAccountNo":11,"ownerDisplayName":12,"repositoryNo":13,"starsCount":14,"licenseSpdxId":15,"licenseFileUrl":6,"sourceHtmlUrl":158,"categories":159,"keywords":161,"publishedAt":39},"01M6DF6X6C2XB0P6GX76P7TTYV","start","Use when starting work on any task, when the user mentions metaswarm, or when the user wants to begin tracked development work","https:\u002F\u002Fgithub.com\u002FPrekzursil\u002Fagent-skills-toolchain\u002Fblob\u002Fmain\u002Ftools\u002Feditor\u002Fmetaswarm\u002Fskills\u002Fstart\u002FSKILL.md",[160],{"categoryNo":93,"categoryName":94,"taxonomyType":95,"taxonomyTypeDesc":96},[156,162,77,163,164,165,32,166,167,168,169],"start issue","issue","ready","work on issue","user","work","work on","development",{"skillNo":171,"name":147,"nameZh":6,"description":172,"descriptionZh":6,"repositoryFullName":8,"ownerLogin":9,"ownerAvatarUrl":10,"ownerAccountNo":11,"ownerDisplayName":12,"repositoryNo":13,"starsCount":14,"licenseSpdxId":15,"licenseFileUrl":6,"sourceHtmlUrl":173,"categories":174,"keywords":175,"publishedAt":39},"01M6DF6QMJ9AJKFKHHKRT005PQ","Interactive project setup — detects your project, configures metaswarm, writes project-local files","https:\u002F\u002Fgithub.com\u002FPrekzursil\u002Fagent-skills-toolchain\u002Fblob\u002Fmain\u002Ftools\u002Feditor\u002Fmetaswarm\u002Fskills\u002Fsetup\u002FSKILL.md",[],[147,149,111,176,151,177],"files","interactive"]