Structure Processing

The structure processing features in the product make it versatile in handling all preprocessing of chemical structures that is required to generate data for model building.

Some of the structure processing features supported are:

Import from SMILES/MOL/SDF format
Strip salts/wash molecules
Valence correction
3D structure optimization
Descriptor computation
Lipinski violations

Sarchitect uses the Merck Molecular Mechanics Force Field (MMFF94) to optimize molecules. Users have the option to retain chirality and cis/trans information of the input molecules. Solvation effects are treated with a distance-dependent dielectric function.

Sarchitect can compute 1084 physicochemical descriptors – constitutional, 2D and 3D descriptors. In addition, users can bring in any externally generated descriptors they like.

Read the Tech Note on Strand Descriptor Set