Balloon 1.6.9

:: DESCRIPTION

Balloon creates 3D atomic coordinates from molecular connectivity via distance geometry and confomer ensembles using a multi-objective genetic algorithm. The input can be SMILES, SDF or MOL2 format. Output is SDF or MOL2. Flexibility of aliphatic rings and stereochemistry about double bonds and tetrahedral chiral atoms is handled.

::DEVELOPER

Structural Bioinformatics Laboratory

:: SCREENSHOTS

N/A

:: REQUIREMENTS

• Windows / Linux / MacOsX

:: DOWNLOAD

 Balloon

:: MORE INFORMATION

Citation:

J. Santeri Puranen, Mikko J. Vainio, and Mark S. Johnson (2010)
Accurate conformation-dependent molecular electrostatic potentials for high-throughput in silico drug discovery.
Journal of Computational Chemistry, 31, 1722 – 1732.