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\name{eiInit}
\alias{eiInit}
\title{
Initialize a compound database
}
\description{
Takes the raw compound database in whatever format the given
measure supports and creates a "data" directory.
}
\usage{
eiInit(inputs,dir=".",format="sdf",descriptorType="ap",append=FALSE,
conn=defaultConn(dir,create=TRUE), updateByName = FALSE, cl = NULL, connSource = NULL,
priorityFn = forestSizePriorities,skipPriorities=FALSE)
}
%- maybe also 'usage' for other objects documented here.
\arguments{
\item{inputs}{
Either a filename of a file in \code{format} format, or an SDFset. This can
also be a vector of filenames and if \code{cl} is also specified and if you database
supports it (SQLite does not), it will load these file in parallel on the cluster.
}
\item{dir}{
The directory where the "data" directory lives. Defaults to the
current directory.
}
\item{format}{
The format of the data in \code{inputs}. Currently only "sdf" and "smiles" is
supported.
}
\item{descriptorType}{
The format of the descriptor. Currently supported values are "ap" for atom pair, and
"fp" for fingerprint.
}
\item{append}{
If true the given compounds will be added to an existing database
and the <data-dir>/Main.iddb file will be updated with the new
compound id numbers. This should not normally be used directly, use
\code{\link{eiAdd}} instead to add new compounds to a database.
}
\item{conn}{
Database connection to use. If a connection is given, you must ensure that it has been initialized using
the \code{\link{initDb}} function from ChemmineR before calling \code{\link{eiInit}}.
}
\item{updateByName}{
If true we make the assumption that all compounds, both in the existing database and the
given dataset, have unique names. This function will then avoid re-adding existing,
identical compounds, and will update existing compounds with a new definition if a new
compound definition with an existing name is given.
If false, we allow duplicate compound names to exist in the database, though not
duplicate definitions. So identical compounds will not be re-added, but if a new version of
an existing compound is added it will not update the existing one, it will add the modified one
as a completely new compound with a new compound id.
}
\item{cl}{
A SNOW cluster can be given here to run this function in
parallel.
}
\item{connSource}{
A function returning a new database connection. Note that it is not sufficient to return a
reference to an existing connection, it must be a distinct, new connection.
This is needed for cluster operations
that make use of the database as they will each need to create a new connection.
If not given, certain parts of this function will not be parallelized.
This function can also be used to setup the environment on the cluster worker nodes. For
example, you might need to re-load libraries like RSQLite and such.
}
\item{priorityFn}{
This option takes a function that takes a list of compound ids and returns
a data frame with the compound ids as the column 'compound_id', and their priority as
the column 'priority'. There are two pre-defined functions in ChemmineR:
'randomPriorities', and 'forestSizePriorities' (default).
When several compounds map to the same descriptor, then when some functions need to go
from a descriptor to a compound, there is ambiguity about which compound to select. In
that case, it will pick the compound with the highest priority.
}
\item{skipPriorities}{
If this is true, then no priority values will be computed. See option \code{priorityFn}
for an explanation of priorities.
}
}
\details{
EiInit can take either an SDFset, or a filename. SDF and SMILES is supported
by default.
It might complain if your SDF file does not
follow the SDF specification. If this happens, you can create an
SDFset with the \code{read.SDFset} command and then use that
instead of the filename.
EiInit will create a folder called
'data'. Commands should always be executed in the folder containing
this directory (ie, the parent directory of "data"), or else
specify the location of that directory with the \code{dir} option.
}
\value{
A directory called "data" will have been created in the current working directory.
The generated compound ids of the given compounds will be returned. These can be used to
reference a compound or set of compounds in other functions, such as \code{\link{eiQuery}}.
}
\author{
Kevin Horan
}
\seealso{
\code{\link{eiMakeDb}}
\code{\link{eiPerformanceTest}}
\code{\link{eiQuery}}
}
\examples{
data(sdfsample)
dir=file.path(tempdir(),"init")
dir.create(dir)
eiInit(sdfsample,dir=dir,priorityFn=randomPriorities)
}
% Add one or more standard keywords, see file 'KEYWORDS' in the
% R documentation directory.
%\keyword{ ~kwd2 }% __ONLY ONE__ keyword per line
|
