Miner3D Chemical Structures plugin enhances visuals generated by Miner3D and is crucial for chemists who need to explore relations between data and molecules. Having a chemical information integrated deeply within your data context is important for exploratory data analysis in chemical, pharmaceutical, biotech or material research industries.

Miner3D Chemical Structures plugin generates 2D molecule drawings. Chemical structures are tightly integrated with Miner3D and you can deploy this feature either as Details-on-Demand, as Textures that you stick to data objects' surface, or as Labels attached to data points.

Miner3D Chemical Structures plugin is compatible with most of cheminformatics technologies used in industry today.

Molecule Files

Molecule files in common formats are located in a directory, either stored on a local disk or on a remote file server. Molecules are identified and paired with data by an index, registry number or name, a filename or a fraction of a filename. File formats are detected automatically from molecule files extensions.

Currently we support the following file formats:

• SMILES Canonical, Isomeric
• MDL's Mol, SDF, RDF
• Tripos Sybyl Mol2
• ChemDraw CDX
• Protein Databank PDB
• OEBinary
• Fasta Protein Sequence
• MOPAC
• Macromodel
• XMol XYZ format

Database BLOBs

Molecule data in binary or text form is retrieved from database or from Excel spreadsheets. Then it is decoded as any of the molecule file formats listed above.

SMILES strings

SMILES strings are included directly in data, either in an Excel file (XLS, XLSX), or CSV/TXT data files, or in a database.

Examples

A set of 6 different examples with various setups illustrate the flexibility of Miner3D Chemical Structures.
Download here. Miner3D license (full or evaluation) is required.



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