cheminformatics
De la autor
Cheminformatics pipeline for small-molecule property calculation, filtering, and similarity analysis using RDKit. Use when the user asks to compute molecular descriptors, filter compounds by Lipinski or Veber rules, detect PAINS, calculate fingerprint similarity, run matched molecular pair analysis, generate ADMET descriptors, or process SMILES. Triggers include "RDKit", "molecular descriptors", "Lipinski", "rule of five", "Veber", "PAINS", "pan-assay interference", "Morgan fingerprint", "Tanimoto", "fingerprint similarity", "matched molecular pair", "MMP", "mmpdb", "ADMET", "druglikeness", "SMILES", "cheminformatics", "compound filtering", "chemical similarity".
Instalare
npx skills add awslabs/hcls-agent-skills --skill cheminformatics -a claude-code
Se instalează în .claude/skills/cheminformatics/ · Fiecare comandă descarcă skill-ul direct de pe GitHub cu utilitarul open source skills.
Identic octet cu octet cu commit-ul scanat, cu licența depozitului și un fișier SOURCE.txt.
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Verificări de siguranță pe SKILL.md
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De ce 82
aiqbench calculează scorul de încredere din semnale publice. Nu este un audit de securitate, așa că citește un skill înainte să-l instalezi.
Skill-uri similare
Cele mai apropiate de acesta prin ce fac și când sunt folosite.
- rdkit-cheminformaticsjaechang-hits/SciAgent-SkillsCheminformatics toolkit for molecular analysis and virtual screening: SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints (Morgan/ECFP, MACCS), Tanimoto similarity, SMARTS substructure filtering, Lipinski drug-likeness, reaction enumeration, 2D/3D coordinates. For simpler API use datamol; use RDKit for fine-grained sanitization, custom fingerprints, or SMARTS/reaction control.Știință★ 382
- rdkitforyourhealth111-pixel/Vibe-SkillsCore cheminformatics toolkit for SMILES/SDF/InChI parsing, descriptors (MW, LogP, TPSA), fingerprints, ECFP/Morgan fingerprints, substructure search, 2D/3D generation, similarity, reactions, and datamol-style molecule standardization when no separate wrapper skill is routed.Știință★ 3.8K
- medchemjaechang-hits/SciAgent-SkillsMedicinal chemistry filters for compound triage. Drug-likeness rules (Lipinski Ro5, Veber, Oprea, CNS, leadlike, REOS, Golden Triangle, Ro3), structural alerts (PAINS, NIBR, Lilly Demerits), chemical group detectors, complexity metrics, and filter composition query language. Built on RDKit/datamol. For hit-to-lead filtering, library design, ADMET pre-screening. For molecular I/O use rdkit-cheminformatics or datamol.Design★ 382
- datamol-cheminformaticsjaechang-hits/SciAgent-SkillsPythonic RDKit wrapper with sensible defaults for drug discovery. SMILES parsing, standardization, descriptors, fingerprints, similarity, clustering, diversity selection, scaffold analysis, BRICS/RECAP fragmentation, 3D conformers, and visualization. Returns native rdkit.Chem.Mol. Prefer datamol for standard workflows; use RDKit directly for advanced control.Știință★ 382
- alterlab-datamolAlterLab-IEU/AlterLab-Academic-SkillsWraps RDKit in a high-level, pandas-friendly datamol interface with sensible defaults for everyday drug discovery — SMILES/SDF loading into DataFrames, molecule standardization, descriptors, fingerprints, Butina clustering, 3D conformer generation, scaffold analysis, and parallel batch processing, returning native rdkit.Chem.Mol objects. Use when running standard cheminformatics pipelines on molecule tables with minimal boilerplate; for low-level control, custom sanitization, or specialized algorithms prefer alterlab-rdkit. Part of the AlterLab Academic Skills suite.Date★ 78
- molfeatK-Dense-AI/scientific-agent-skillsFeaturizes 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.Știință★ 54.4K
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