Package qsardes.descriptor.qsarwb
Class QsarWBHBondAcceptorsCount
java.lang.Object
qsardes.descriptor.DescriptorHBondAcceptorsCount
qsardes.descriptor.qsarwb.QsarWBHBondAcceptorsCount
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Descriptor
Hydrogen bond acceptors count descriptors (QSAR-WB Descriptors).
Calculates hydrogens bond acceptors count descriptors.
Returns
nHBAcc - Number of hydrogen bond acceptors.
nHBAcc2 - Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge smaller or equal to 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4; any fluorine).
nHBAcc3 - Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge smaller or equal to 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4, or a nitrogen in an amide bond; any fluorine).
nHBAcc_Lipinski - Number of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen).
Calculates hydrogens bond acceptors count descriptors.
Returns
nHBAcc - Number of hydrogen bond acceptors.
nHBAcc2 - Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge smaller or equal to 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4; any fluorine).
nHBAcc3 - Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge smaller or equal to 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4, or a nitrogen in an amide bond; any fluorine).
nHBAcc_Lipinski - Number of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen).
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Constructor Summary
Constructors -
Method Summary
Methods inherited from class qsardes.descriptor.DescriptorHBondAcceptorsCount
get_descriptor_names, get_descriptor_type, get_descriptor_values, toString
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Constructor Details
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QsarWBHBondAcceptorsCount
public QsarWBHBondAcceptorsCount()
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