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Chemists Skills | Skills Pool

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Chemists

602 Skills

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602 Skills

Chembl Drug

"Query the ChEMBL REST API for drug-target interactions, bioactivity data, ADMET properties, and approved drug information. Use when the user needs drug mechanism of action, binding affinity data, target information, or pharmacokinetic properties. NOT for basic compound lookup (use pubchem-compound), NOT for gene-disease associations (use open-targets), NOT for protein 3D structures (use pdb-structure)."

Chemistry

# Chemistry & Drug Discovery

Pyscf Quantum Chemistry

PySCF quantum chemistry skill for molecular calculations, coupled cluster, and multireference methods

Randomization Generator

Skill for generating randomization schemes for experiments

Qiskit Nature Solver

Qiskit Nature skill for quantum chemistry and materials science applications

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Nanocatalyst Performance Analyzer

Nanocatalysis skill for evaluating catalytic activity, selectivity, and stability of nanomaterial catalysts

Bio Admet Prediction

Predicts ADMET properties using ADMETlab 3.0 API or DeepChem models. Estimates bioavailability, CYP inhibition, hERG liability, and 119 toxicity endpoints with uncertainty quantification. Filters for PAINS and other structural alerts. Use when filtering compounds for drug-likeness or prioritizing leads by predicted safety.

Bio Substructure Search

Searches molecular libraries for substructure matches using SMARTS patterns with RDKit. Filters compounds by pharmacophore features, functional groups, or scaffold matches with atom mapping. Use when finding compounds containing specific chemical moieties or filtering libraries by structural features.

Bio Metabolomics Msdial Preprocessing

MS-DIAL-based metabolomics preprocessing as alternative to XCMS. Covers peak detection, alignment, annotation, and export for downstream analysis. Use when processing MS-DIAL output files for R/Python analysis or when preferring GUI-based preprocessing.

Bio Metabolomics Metabolite Annotation

Metabolite identification from m/z and retention time. Covers database matching, MS/MS spectral matching, and confidence level assignment. Use when assigning compound identities to detected features in untargeted metabolomics.

Chemical Mass Percent Calculation

Calculate mass percentages and stoichiometric ratios for chemical reactions and compound compositions.

SpectrAI-Initiative375

Smiles To Cas Conversion

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

SpectrAI-Initiative375

Combinatorial Chemistry

Combinatorial Chemistry Library Design - Design combinatorial library: validate core SMILES, generate variants, compute properties, and predict ADMET for library. Use this skill for combinatorial chemistry tasks involving is valid smiles calculate mol basic info calculate mol drug chemistry pred molecule admet. Combines 4 tools from 2 SCP server(s).

SpectrAI-Initiative375

Wissenschaftliches Rechnen

Aliphatic Ring Analysis

Ring System Analysis - Analyze ring systems: count aliphatic carbocycles, analyze aromaticity, compute topology, and structure complexity. Use this skill for organic chemistry tasks involving GetAliphaticCarbocyclesNum AromaticityAnalyzer calculate mol topology calculate mol structure complexity. Combines 4 tools from 3 SCP server(s).

SpectrAI-Initiative375

Drugsda Drug Likeness

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

SpectrAI-Initiative375

Wissenschaftliches Rechnen

Smiles Comprehensive Analysis

SMILES Comprehensive Analysis - Comprehensive SMILES analysis: validate, convert name, compute all molecular descriptors, and predict ADMET. Use this skill for cheminformatics tasks involving is valid smiles ChemicalStructureAnalyzer calculate mol basic info pred molecule admet. Combines 4 tools from 3 SCP server(s).

SpectrAI-Initiative375

Cas Compound Lookup

CAS Number Compound Lookup - Look up compounds by CAS: convert CAS to price/availability, get PubChem data, get ChEMBL info, and structure analysis. Use this skill for chemical information tasks involving CASToPrice get compound by name get molecule by name ChemicalStructureAnalyzer. Combines 4 tools from 4 SCP server(s).

SpectrAI-Initiative375

Substructure Activity Search

Substructure-Activity Relationship - Analyze substructure-activity: ChEMBL substructure search, activity data, PubChem compounds, and similarity. Use this skill for medicinal chemistry tasks involving get substructure by smiles search activity search pubchem by smiles calculate smiles similarity. Combines 4 tools from 3 SCP server(s).

SpectrAI-Initiative375

Wissenschaftliches Rechnen

Drugsda Mol2mol Sampling

Generate new molecules sampling from the input molecule.

SpectrAI-Initiative375

Wissenschaftliches Rechnen

Natural Product Analysis

Natural Product Analysis - Analyze natural products: name to SMILES, PubChem lookup, structural analysis, and KEGG natural product search. Use this skill for natural products chemistry tasks involving NameToSMILES search pubchem by name ChemicalStructureAnalyzer kegg find. Combines 4 tools from 4 SCP server(s).

SpectrAI-Initiative375

Pubchem Deep Dive

PubChem Deep Dive Analysis - Deep dive into PubChem: compound info, bioassay summary, 3D conformers, synonyms, and general description. Use this skill for chemical databases tasks involving get pubchem compound by cid get assay summary by cid get conformers by cid get compound synonyms by name get general info by compound name. Combines 5 tools from 1 SCP server(s).

SpectrAI-Initiative375

Molecular Similarity Search

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

SpectrAI-Initiative375

Lead Compound Optimization

Lead Compound Optimization - Optimize a lead compound: validate SMILES, compute drug-likeness, predict ADMET properties, and check ChEMBL bioactivity. Use this skill for medicinal chemistry tasks involving is valid smiles calculate mol drug chemistry pred molecule admet search activity. Combines 4 tools from 3 SCP server(s).

SpectrAI-Initiative375

Wissenschaftliches Rechnen

Molecular Properties Calculation

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

SpectrAI-Initiative375

Drugsda Mol Similarity

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

SpectrAI-Initiative375

Pubchem Smiles Search

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

SpectrAI-Initiative375

Admet Druglikeness Report

ADMET & Drug-Likeness Report - Generate comprehensive ADMET and drug-likeness report: molecular properties, H-bond analysis, hydrophobicity, topology, and ADMET prediction. Use this skill for medicinal chemistry tasks involving calculate mol basic info calculate mol hbond calculate mol hydrophobicity calculate mol topology pred molecule admet. Combines 5 tools from 2 SCP server(s).

SpectrAI-Initiative375

Chemical Structure Comparison

Chemical Structure Comparison - Compare chemical structures: get SMILES, analyze structures, compute similarity, and check PubChem records. Use this skill for cheminformatics tasks involving NameToSMILES ChemicalStructureAnalyzer calculate smiles similarity get compound by name. Combines 4 tools from 4 SCP server(s).

SpectrAI-Initiative375

Wissenschaftliches Rechnen

Drugsda Mol Properties

Calculate different types of molecular properties based on SMILES strings, covering basic physicochemical properties, hydrophobicity, hydrogen bonding capability, molecular complexity, topological structures, charge distribution, and custom complexity metrics, respectively.

SpectrAI-Initiative375

Wissenschaftliches Rechnen

Drugsda Linker Sampling

Generate new molecules sampling from the input two warhead fragments.

SpectrAI-Initiative375