Calculate molecular descriptors and generate fingerprints from SMILES strings.
npx skills add https://github.com/Sologa/codex-pipeline --skill rdkit-sologa
Please help me install this Agent Skill. Skill: rdkit Source: https://github.com/Sologa/codex-pipeline/tree/main/.codex/skills/rdkit Command: npx skills add https://github.com/Sologa/codex-pipeline --skill rdkit-sologa
This Skill empowers users to perform complex cheminformatics tasks, from molecular analysis and property prediction to substructure searching and 3D coordinate generation, streamlining research and development in drug discovery and computational chemistry.
Use the rdkit skill to calculate the molecular weight and LogP for the SMILES string 'CCO'.
High-intent search queries and answers about installing and using this skill.
To calculate molecular descriptors like LogP and TPSA from a SMILES string, process the chemical representation through a cheminformatics toolkit to compute physicochemical properties for drug-likeness evaluation.
Performing substructure searches across a compound library requires matching specific molecular patterns against target structures to identify compounds containing the desired chemical subunits for drug discovery.
Generating 3D coordinates and optimizing molecular structures from SMILES involves converting the 2D representation into spatial coordinates to visualize and compute 3D conformations for computational chemistry.
Generating molecular fingerprints for compound screening encodes structural features into numerical vectors, enabling similarity comparisons across large datasets for materials science and drug discovery research.
Defining and applying chemical reactions using SMARTS involves specifying reaction patterns to manipulate molecular data and automate transformations in computational chemistry workflows.
Evaluating drug-likeness for a list of candidate compounds requires calculating Lipinski's Rule of Five parameters and TPSA to prioritize viable candidates for drug discovery.
InternScienceConvert IUPAC chemical names to SMILES strings via OPSIN.
ovachieverAnalyze and manipulate molecules with RDKit for cheminformatics workflows.
pradyumnasagarCalculate molecular fingerprints and physicochemical descriptors from SMILES using RDKit.
hxk622Create, simulate, and train quantum circuits with PennyLane.
