Macs in Chemistry

Insanely Great Science


smi23d consists of two programs that can be used to convert one or more SMILES strings to 3D. The first step uses a program called smisdf which generates a set of rough 3D coordinates using an iterative refinement procedure. These coordinates are then optimized with a MMFF94 force field by mengine to generate a reasonable 3D structure. In addition to generating an optimized structure, the code can optinally calculate some molecular properties such as XlogP, dipole moment and vibrational properties. By default these are not calculated. The resultant coordinates are written in SD format.

The source code for the programs can be obtained from the CICC-Grid Sourceforge SVN repository and binary builds are available for Intel Mac OS X.
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