The BIOVIA Pipeline Pilot Chemistry Collection offers a comprehensive set of tools to add chemistry-specific functionality to Pipeline Pilot protocols. Access, process, model and deploy solutions to extract actionable insight from your chemical data.
- Read and write chemistry data your way
- Utilize formats like SD, RG, and RXN (from MDL), SMILES, SMIRKS, SMARTS, TDT (from Daylight), MOL2 (from Tripos) and public formats such as PDB
- Apply data science and machine learning to chemistry
- Extended Connectivity Fingerprints (ECFPs) help identify key structural features for searching, clustering and modeling applications
- Filter and manipulate data via chemical properties
- Prepare data for analysis with substructure filters, Lipinski filters or create your own
- Automate calculations and workflows
- Calculate properties like AlogP, pKa, solubility, electrotopological indices and solvent accessible surface area for thousands of molecules in seconds
- Clear up analysis with out of the box tools
- Matched Molecular Pairs, Hierarchical Scaffold Classification, Quantitative Estimate of Drug-Likeness, Synthetic Accessibility and more
