Does it support 3D structure generation?

Absolutely. The skill includes guidance for generating 3D coordinates, embedding multiple conformers, and optimizing geometries using UFF or MMFF force fields.

How is this different from the datamol skill?

While datamol is a high-level wrapper for simpler workflows, the RDKit skill provides fine-grained control for advanced algorithms, custom sanitization, and specialized chemical logic.

Can I use this skill to calculate drug-likeness?

Yes, it provides functions to calculate descriptors such as Molecular Weight, LogP, TPSA, and H-bond counts required for Lipinski's Rule of Five.

What molecular formats does this skill support?

The RDKit skill supports a wide range of formats including SMILES, SDF, MOL blocks, and InChI for both reading and writing molecular data.

RDKit Cheminformatics

Name: RDKit Cheminformatics
Author: Activer007

byActiver007

데이터 과학 및 ML

Performs advanced molecular analysis, property calculation, and structural manipulation for cheminformatics workflows.

소개

The RDKit skill provides Claude with specialized capabilities for handling chemical data, ranging from basic SMILES parsing to complex 3D coordinate generation. It enables researchers and developers to automate tasks such as calculating molecular descriptors like LogP and TPSA, performing substructure searches using SMARTS, and modeling chemical reactions. By integrating these industry-standard cheminformatics tools, this skill streamlines the process of drug discovery, computational chemistry, and large-scale molecular dataset management.

주요 기능

Substructure searching and SMARTS pattern matching
Chemical reaction modeling and molecular fingerprinting
0 GitHub stars
Comprehensive descriptor calculation including Lipinski's Rule of Five
2D and 3D coordinate generation with conformer embedding
Molecular I/O for SMILES, SDF, MOL, and InChI formats

사용 사례

Automating drug-likeness screening and chemical property filtering
Large-scale chemical library analysis and substructure identification
Generating 3D molecular structures for computational docking simulations

소개

주요 기능

Substructure searching and SMARTS pattern matching
Chemical reaction modeling and molecular fingerprinting
0 GitHub stars
Comprehensive descriptor calculation including Lipinski's Rule of Five
2D and 3D coordinate generation with conformer embedding
Molecular I/O for SMILES, SDF, MOL, and InChI formats

사용 사례

Automating drug-likeness screening and chemical property filtering
Large-scale chemical library analysis and substructure identification
Generating 3D molecular structures for computational docking simulations