Chemical Structures Plugin

Molecule Drawings Integrated in Visual Data Representations

Looking for an alternative to Spotfire® DecisionSite or Spotfire® DXP?

Miner3D Chemical Structures plugin enhances visuals generated by Miner3D and is crucial for chemists who need to explore relations between data and molecules. Having chemical information integrated deeply within data 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 applied to the surface of objects, or as Labels attached to data objects.

Miner3D Chemical Structures plugin is compatible with most of cheminformatics technologies used in today's industry solutions. In general it supports the following basic molecule sources.



Molecule Files

Molecule files of common formats are located in the specified directory, either stored on a local disk or on remote file servers. Molecules are identified and paired with data by filename or fraction of filename. File format is deduced from the file extension.

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 tables 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 table, either it is an Excel XLS file, or CSV/TXT data files, or database originated data.



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