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Molecular Modeling Pro Plus

Molecular Modeling Capabilities (Version 8.0)
  • Draw in 3-D structures
  • Optimize structures with MM2, MOLY, or MOPAC
  • Find global minima with Conformational analysis or Quick MM2
  • Display as wire frame, ball and stick, dot surface or shaded spheres or a combination of wireframe and spheres
  • Rotate in real time
  • Calculate over 200 chemical properties from structures
  • Semi-empirical quantum chemistry with MOPAC (v. 6) or CNDO
  • Create chemical databases with structures and calculated properties
  • Create QSAR databases automatically by adding substituents to substructures with substituent values from the literature
  • Create databases automatically from subdirectories of molfiles. Minimize whole subdirectories of molfiles automatically.
  • Create web pages automatically including rotating molecules.
  • Substructure searching of directories of molecules.
  • Reaction editor
  • Built-in connections to ChemSite's Amber minimizer and molecular display formats.

Database capabilities

  • Database viewing with editing capability. Add new records and fields. Add and edit values as in a spreadsheet.
  • Substructure, value and text searching of molecules in the database
  • Spreadsheet or single molecule views. Similarity searching using substructure keys, molecular properties, or 3-D volume and charge distributions.
  • Connection to ChemSite allows viewing of molecules in MMP+ databases in ChemSite on the fly.
  • Some reaction database capability.
  • Reads Microsoft ACCESS, Molecular Analysis Pro csv, tab-delimited text, comma delimted text, MDL SD File, and XML formats.
  • Writes to Microsoft ACCESS, MAP csv, tab-delimited text, MDL SD File, XML, html web page, and Microsoft Excel formats.
  • Database size limited by available memory (256 field limitation.)
  • Sort and subset by value.

Data Analysis

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