ACD/ChemSketch Properties Batch
(Liquid Properties)
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ACD/ChemSketch Properties Batch calculates macroscopic properties of molecules: chemical formula, molecular weight, percentage composition, molar refractivity, refractive index, molar volume, density, and the parachor, to name a few, for large sets of compounds presented in an MDL SDfile, SMILES Text File, ACD/ChemFolder Database, or MDL ISIS Database file.
This package is available for Microsoft Windows, SUN, and Linux platforms and can be run from the Windows command line.
ACD/ChemSketch Properties Batch calculates the following molecular properties:
- Molecular Weight
- Molar Refractivity
- Molar Volume
- Parachor
- Index of Refraction
- Surface Tension
- Density
- Dielectric Constant (for hydrocarbons)
- Polarizability
- Monoisotopic, nominal mass, and average mass
How ACD/ChemSketch Properties Batch works:
I. Input files such as:
- ACD/ChemFolder database (.CFD)
- SMILES text file (.TXT)
- SDfile (.SDF)*
- DBfile (.DB)
*Note: For more detail about this common text data exchange format, please refer to "MDL File Formats" at the MDL Inc. web site.
**Note: ISIS/Base 2.2 must be installed on the same PC.
II. Set options: choose which properties to calculate.
III. Choose to report results to *.sdf, *.rdf, *.cfd, or *.txt files.
ACD/ChemSketch Properties Batch can be used independently, or as part of ACD/PhysChem Batch which includes modules for batch prediction of other physicochemical parameters such as logP, logD, pKa, aqueous solubility, and more.
This package is available for Microsoft Windows, SUN, and LINUX platforms, and can run from Windows command line.
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