Description Usage Arguments Details Value Note Author(s) Examples
Calculate the Kier and Hall Chi Chain Indices of Orders 3, 4, 5, 6 and 7
Evaluates the Kier and Hall Chi cluster indices of orders 3, 4, 5 and 6
the Kier and Hall Chi Path Cluster Indices of Orders 4, 5 and 6
Calculate the Kier and Hall Chi Path Indices of Orders 0 to 7
1 2 3 4 5 6 7  extrDrugChiChain(molecules, silent = TRUE)
extrDrugChiCluster(molecules, silent = TRUE)
extrDrugChiPathCluster(molecules, silent = TRUE)
extrDrugChiPath(molecules, silent = TRUE)

molecules 
Parsed molucule object. 
silent 
Logical. Whether the calculating process
should be shown or not, default is 
Evaluates chi chain descriptors. The code currently evluates the simple and valence chi chain descriptors of orders 3, 4, 5, 6 and 7. It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.
Evaluates chi cluster descriptors. It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.
Evaluates chi path cluster descriptors. The code currently evluates the simple and valence chi chain descriptors of orders 4, 5 and 6. It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.
Evaluates chi path descriptors. This function utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.
A data frame, each row represents one of the molecules, each column represents one feature. This function returns 10 columns, in the following order:
SCH.3
 Simple chain, order 3
SCH.4
 Simple chain, order 4
SCH.5
 Simple chain, order 5
SCH.6
 Simple chain, order 6
SCH.7
 Simple chain, order 7
VCH.3
 Valence chain, order 3
VCH.4
 Valence chain, order 4
VCH.5
 Valence chain, order 5
VCH.6
 Valence chain, order 6
VCH.7
 Valence chain, order 7
extrDrugChiCluster: This function returns 8 columns, the order and names of the columns returned is:
SC.3  Simple cluster, order 3
SC.4  Simple cluster, order 4
SC.5  Simple cluster, order 5
SC.6  Simple cluster, order 6
VC.3  Valence cluster, order 3
VC.4  Valence cluster, order 4
VC.5  Valence cluster, order 5
VC.6  Valence cluster, order 6
extrDrugChiPathCluster:
This function returns 6 columns named
SPC.4
, SPC.5
, SPC.6
,
VPC.4
, VPC.5
, VPC.6
:
SPC.4
 Simple path cluster, order 4
SPC.5
 Simple path cluster, order 5
SPC.6
 Simple path cluster, order 6
VPC.4
 Valence path cluster, order 4
VPC.5
 Valence path cluster, order 5
VPC.6
 Valence path cluster, order 6
extrDrugChiPath: This function returns 16 columns, The order and names of the columns returned is:
SP.0, SP.1, ..., SP.7
 Simple path, orders 0 to 7
VP.0, VP.1, ..., VP.7
 Valence path, orders 0 to 7
These descriptors are calculated using graph isomorphism to identify the various fragments. As a result calculations may be slow. In addition, recent versions of MolconnZ use simplified fragment definitions (i.e., rings without branches etc.) whereas these descriptors use the older more complex fragment definitions.
These descriptors are calculated using graph isomorphism to identify the various fragments. As a result calculations may be slow. In addition, recent versions of MolconnZ use simplified fragment definitions (i.e., rings without branches etc.) whereas these descriptors use the older more complex fragment definitions.
extrDrugChiPathCluster : These descriptors are calculated using graph isomorphism to identify the various fragments. As a result calculations may be slow. In addition, recent versions of MolconnZ use simplified fragment definitions (i.e., rings without branches etc.) whereas these descriptors use the older more complex fragment definitions.
extrDrugChiPath: These descriptors are calculated using graph isomorphism to identify the various fragments. As a result calculations may be slow. In addition, recent versions of MolconnZ use simplified fragment definitions (i.e., rings without branches etc.) whereas these descriptors use the older more complex fragment definitions.
Minfeng Zhu <wind2zhu@163.com>, Nan Xiao <http://r2s.name>
1 2 3 4 5 6 7 8 9 10 11 12 13 14  smi = system.file('vignettedata/test.smi', package = 'BioMedR')
mol = readMolFromSmi(smi, type = 'mol')
# Calculate the Kier and Hall Chi Chain Indices of Orders 3, 4, 5, 6 and 7
dat = extrDrugChiChain(mol)
head(dat)
# Evaluates the Kier and Hall Chi cluster indices of orders 3, 4, 5 and 6
dat = extrDrugChiCluster(mol)
head(dat)
# Calculate the Kier and Hall Chi Path Cluster Indices of Orders 4, 5 and 6
dat = extrDrugChiPathCluster(mol)
head(dat)
# Calculate the Kier and Hall Chi Path Indices of Orders 0 to 7
dat = extrDrugChiPath(mol)
head(dat)

Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.