Department of Pharmacoinformatics (NIPER, S.A.S. Nagar)
ChemCLEAN
ChemClean is a specifically designed software tool for 2-D
structure optimization. Structure with proper geometry reveals
many chemical and physical properties of molecule itself. C++ is
the programming language which allows us to build reliable 2-D
structure cleanup tool. ChemCLEAN tool has been built using
Visual C++ compiler and hence its Graphic User Interface helps
the user to interact using mouse functions rather than text
commands.
FUNCTIONALITY OF ChemCLEAN:
· Enable input in both mol and mol2 format.
· Enable structure input by drawing in the drawing panel.
· Enable insertion of atom labels by selecting through the periodic table
incorporated within the tool.
· Display atom labels along with numbering in sequence.
· Enable deletion of bonds through eraser tab and editing tab is provided for
editing the structure.
· Displays the data regarding coordinates, connectivity pattern and aromaticity of
the atoms in the text panel.
· Enable cleaning up of structure (structure containing atom of maximum three
degree of vertex limited to ring system only) with the help of clean up tab in the
tool bar.
ChemCLEAN: A 2-D structure Optimization Software Tool
DISCLAIMER: This software is intended for research purposes only, not for clinical or any commercial use. It is a non-profit service to the academic and non-academic scientific community. It is limited to applying best efforts in providing a useful service. The pages of this website may provide links to information provided by external services which are not in any way under our control. We cannot, therefore, be held responsible for the content or accuracy of external pages.