libopenbabel3

Chemical toolbox library
  http://openbabel.sourceforge.net
  0
  no reviews



Open babel is a chemical toolbox designed to speak the many languages of chemical data. it allows to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. features include:

* hydrogen addition and deletion
* support for molecular mechanics
* support for smarts molecular matching syntax
* automatic feature perception (rings, bonds, hybridization, aromaticity)
* flexible atom typer and perception of multiple bonds from atomic coordinates
* gasteiger-marsili partial charge calculation
file formats open babel supports include pdb, xyz, cif, cml, smiles, mdl molfile, chemdraw, gaussian, gamess, mopac and mpqc.

this package contains the shared library.