Package com.actelion.research.chem.conf
Interface VDWRadii
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public interface VDWRadii
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Field Summary
Fields Modifier and Type Field Description static float[]
COVALENT_RADIUS
These covalent single bond radii values were taken from the following source: 'Molecular Double-Bond Covalent Radii for Elements Li–E112', 2009, Pyykkö and Atsumi, doi: 10.1002/chem.200901472static float[]
VDW_RADIUS
VDW Radii indexed by atomic numbers, taken from DOI: 10.1039/c3dt50599e Santiago Alvarez: A cartography of the van der Waals territories Published on 01 May 2013 on http://pubs.rsc.org | doi:10.1039/C3DT50599E (in a few cases no value was given (marked ??), where we use estimated values)
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Method Summary
Static Methods Modifier and Type Method Description static float
getCovalentRadius(int atomicNo)
static float
getVDWRadius(int atomicNo)
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Field Detail
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VDW_RADIUS
static final float[] VDW_RADIUS
VDW Radii indexed by atomic numbers, taken from DOI: 10.1039/c3dt50599e Santiago Alvarez: A cartography of the van der Waals territories Published on 01 May 2013 on http://pubs.rsc.org | doi:10.1039/C3DT50599E (in a few cases no value was given (marked ??), where we use estimated values)
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COVALENT_RADIUS
static final float[] COVALENT_RADIUS
These covalent single bond radii values were taken from the following source: 'Molecular Double-Bond Covalent Radii for Elements Li–E112', 2009, Pyykkö and Atsumi, doi: 10.1002/chem.200901472
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