RDKit chemoinformatics skill for molecular property calculation and compound library management
name rdkit-chemoinformatics description RDKit chemoinformatics skill for molecular property calculation and compound library management allowed-tools ["Read","Write","Glob","Grep","Edit","WebFetch","WebSearch","Bash"] metadata {"version":"1.0","category":"bioinformatics","tags":["structural-biology","chemoinformatics","molecules","properties"]} RDKit Chemoinformatics Skill Purpose Provide RDKit chemoinformatics for molecular property calculation and compound library management. Capabilities Molecular descriptor calculation SMILES/InChI handling Substructure searching Fingerprint generation ADMET property prediction Compound library filtering Usage Guidelines Standardize molecular representations Calculate relevant descriptors for analysis Use fingerprints for similarity searching Filter libraries by drug-like properties Predict ADMET properties for prioritization Document descriptor and fingerprint types Dependencies RDKit Open Babel ChEMBL Process Integration Molecular Docking and Virtual Screening (molecular-docking)