Best drug discovery and cheminformatics skills, page 4

Query IUPHAR/BPS Guide to Pharmacology (GtoPdb) for receptor-ligand interactions, target/ligand metadata, families, and approved drugs.

jaechang-hits/SciAgent-Skills

Convert between IUPAC names, SMILES strings, molecular formulas, and common names for chemical compounds.

aipoch/medical-research-skills

Computational chemistry workflow guide for DeepChem, PySCF, RDKit, assay-table normalization, PDBbind-style structure datasets, QSAR and structure benchmarks, DrugBank lookup, ligand-only and…

DrugClaw/DrugClaw

Molecular docking workflow guide and reusable pipeline template for AutoDock Vina, Open Babel, and PyMOL.

DrugClaw/DrugClaw

Convert molecular file formats using Open Babel. An agent skill from Hello-QM/catgo-LRG.

Hello-QM/catgo-LRG

Generate initial configurations for molecular simulations using Packmol.

Hello-QM/catgo-LRG

Use RDKit for molecular conformer generation, SMILES/InChI handling, molecular descriptors, fingerprints, and substructure searching.

Hello-QM/catgo-LRG

PyTorch-native Graph Neural Network framework for molecules and proteins.

aipoch/medical-research-skills

Access the ZINC (230M+ purchasable compounds) database when you need to look up compounds by ZINC ID/SMILES, run similarity/analog searches, or download 3D ready-to-dock structures for virtual…

aipoch/medical-research-skills

PNNL cheminformatics LLM agent for molecular analysis. An agent skill from wentorai/research-plugins.

wentorai/research-plugins

DFT, molecular simulation, and reaction prediction tools for chemists

wentorai/research-plugins

End-to-end drug development pipeline from target identification to regulatory...

wentorai/research-plugins

Computational drug-target interaction prediction and virtual screening

wentorai/research-plugins

Multi-agent system for automated drug discovery pipelines. An agent skill from wentorai/research-plugins.

wentorai/research-plugins

AI research assistant for biomedicine, RNA-seq, and drug discovery

wentorai/research-plugins

Search PubChem for chemical compounds, structures, and bioassay data

wentorai/research-plugins

Retrosynthetic analysis and computational reaction prediction

wentorai/research-plugins

Comprehensive drug screening pipeline from molecular filtering through QED/ADMET criteria to protein-ligand docking, identifying promising drug candidates.

InternScience/scp

Predict the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the input molecules.

InternScience/scp

Retrieve SMILES strings from PubChem using compound names. An agent skill from InternScience/scp.

InternScience/scp

Check if the input protein sequence or molecule SMILES string is valid.

InternScience/scp

Compute the drug-likeness metrics (QED score and Number of violations of Lipinski's Rule of Five) of the input candidate molecules (SMILES format).

InternScience/scp

Calculate different types of molecular properties based on SMILES strings, covering basic physicochemical properties, hydrophobicity, hydrogen bonding capability, molecular complexity, topological…

InternScience/scp

Compute the Tanimoto similarities between a target molecule and a list of candidate molecules using Morgan fingerprints.

InternScience/scp

Calculate advanced molecular descriptors including shape indices, connectivity indices, and structural features for QSAR and drug discovery.

InternScience/scp

Convert between molecular formats including SMILES, InChI, InChIKey, and SELFIES for cheminformatics applications.

InternScience/scp

Calculate basic molecular properties from SMILES including molecular weight, formula, atom counts, and exact mass.

InternScience/scp

Search for similar molecules using Tanimoto similarity with Morgan fingerprints to identify structurally related compounds.

InternScience/scp

Search PubChem database using SMILES strings to retrieve compound information and chemical properties.

InternScience/scp

Convert SMILES strings to CAS registry numbers using material informatics tools to identify chemical substances.

InternScience/scp

Query ChEMBL (2M+ compounds, 19M+ bioactivity measurements, 13K+ targets) via the public REST/JSON API with plain requests — no SDK install required.

jaechang-hits/SciAgent-Skills

Query FDA drug labels (DailyMed) via REST API. An agent skill from jaechang-hits/SciAgent-Skills.

jaechang-hits/SciAgent-Skills

Query DDInter drug-drug interactions via REST API (1.7M+ interactions, 2,400+ drugs).

jaechang-hits/SciAgent-Skills

Query Open Targets GraphQL API for target-disease associations, evidence, drug links, safety.

jaechang-hits/SciAgent-Skills

Query RCSB PDB (200K+ structures) via the public REST + GraphQL APIs with plain requests (no SDK).

jaechang-hits/SciAgent-Skills

Query PubChem (110M+ compounds) directly via the PUG-REST/JSON API with plain requests — no SDK install required.

jaechang-hits/SciAgent-Skills

Structure-activity relationship (SAR) analysis guide for drug discovery including molecular descriptor analysis, scaffold analysis, and activity cliff detection.

jaechang-hits/SciAgent-Skills

Cross-reference compound IDs across 20+ databases (ChEMBL, DrugBank, PubChem, ChEBI, PDB, SureChEMBL, HMDB, DrugCentral, BindingDB) via UniChem REST API.

jaechang-hits/SciAgent-Skills

A skill your agent uses for RDKit data-file discovery, pharmacophore feature-definition files, PandasTools molecule DataFrames, lightweight database helpers, and public CLI-style integration…

VectorSpaceLab/AREX-Skill

A skill your agent uses for RDKit molecule creation, file/string I/O, validation, sanitization, atom/bond/ring queries, substructure matching, hydrogens, and editable molecule workflows.

VectorSpaceLab/AREX-Skill

A skill your agent uses for RDKit cheminformatics tasks: molecule parsing and validation, descriptors and fingerprints, conformers and drawing, reactions and standardization, data integrations…

VectorSpaceLab/AREX-Skill

A skill your agent uses for RDKit reaction SMARTS/RXN workflows, product sanitization, MolStandardize cleanup/normalization/fragment/tautomer handling, R-group decomposition, stereochemistry/CIP…

VectorSpaceLab/AREX-Skill

Use this Chemprop sub-skill for reaction SMILES, reaction-plus-molecule multicomponent data, atom/bond targets, constrained MolAtomBond prediction, spectral tasks, and specialized descriptor/feature…

VectorSpaceLab/AREX-Skill

Compute RDKit physicochemical descriptors and rule-based drug-likeness heuristics (Ro5, Veber, QED) from SMILES.

learningmatter-mit/AtomisticSkills

Compute Morgan/ECFP fingerprints, Tanimoto similarity, and optional Butina clusters/heatmaps for small-molecule comparison.

learningmatter-mit/AtomisticSkills

AiZynthFinder retrosynthetic route planning (CASP) from AstraZeneca Molecular AI.

jaechang-hits/SciAgent-Skills

Diffusion-based docking that predicts protein-ligand poses without a predefined site.

jaechang-hits/SciAgent-Skills

A skill your agent uses when targeting Nature Reviews Drug Discovery (Nat.

brycewang-stanford/Awesome-Journal-Skills