... | ... |
@@ -1,8 +1,8 @@ |
1 | 1 |
Package: eiR |
2 | 2 |
Type: Package |
3 | 3 |
Title: Accelerated similarity searching of small molecules |
4 |
-Version: 1.27.1 |
|
5 |
-Date: 2020-3-30 |
|
4 |
+Version: 1.27.2 |
|
5 |
+Date: 2020-7-27 |
|
6 | 6 |
Author: Kevin Horan, Yiqun Cao and Tyler Backman |
7 | 7 |
Maintainer: Thomas Girke <thomas.girke@ucr.edu> |
8 | 8 |
Suggests: BiocStyle, knitcitations, knitr, knitrBootstrap |
... | ... |
@@ -76,7 +76,7 @@ annoySearchAll <- function(matrixFile,dimension,numNeighbors,searchK=-1) |
76 | 76 |
|
77 | 77 |
eiInit <- function(inputs,dir=".",format="sdf",descriptorType="ap",append=FALSE, |
78 | 78 |
conn=defaultConn(dir,create=TRUE),updateByName=FALSE, |
79 |
- cl=NULL,connSource=NULL,priorityFn = forestSizePriorities) |
|
79 |
+ cl=NULL,connSource=NULL,priorityFn = forestSizePriorities,skipPriorities=FALSE) |
|
80 | 80 |
{ |
81 | 81 |
|
82 | 82 |
if(!file.exists(file.path(dir,DataDir))) |
... | ... |
@@ -137,7 +137,7 @@ eiInit <- function(inputs,dir=".",format="sdf",descriptorType="ap",append=FALSE, |
137 | 137 |
print(paste(length(compoundIds)," loaded by eiInit")) |
138 | 138 |
|
139 | 139 |
writeIddb(conn,compoundIds,file.path(dir,Main),append=append) |
140 |
- if(length(compoundIds)!=0 ){ |
|
140 |
+ if(length(compoundIds)!=0 && ! skipPriorities ){ |
|
141 | 141 |
descIds = getDescriptorIds(conn,compoundIds,descriptorType) |
142 | 142 |
setPriorities(conn,priorityFn,descIds,cl=cl,connSource=connSource) |
143 | 143 |
} |
... | ... |
@@ -10,7 +10,7 @@ |
10 | 10 |
\usage{ |
11 | 11 |
eiInit(inputs,dir=".",format="sdf",descriptorType="ap",append=FALSE, |
12 | 12 |
conn=defaultConn(dir,create=TRUE), updateByName = FALSE, cl = NULL, connSource = NULL, |
13 |
- priorityFn = forestSizePriorities) |
|
13 |
+ priorityFn = forestSizePriorities,skipPriorities=FALSE) |
|
14 | 14 |
} |
15 | 15 |
%- maybe also 'usage' for other objects documented here. |
16 | 16 |
\arguments{ |
... | ... |
@@ -24,7 +24,7 @@ |
24 | 24 |
current directory. |
25 | 25 |
} |
26 | 26 |
\item{format}{ |
27 |
- The format of the data in \code{inputs}. Currenly only "sdf" and "smiles" is |
|
27 |
+ The format of the data in \code{inputs}. Currently only "sdf" and "smiles" is |
|
28 | 28 |
supported. |
29 | 29 |
} |
30 | 30 |
\item{descriptorType}{ |
... | ... |
@@ -33,7 +33,7 @@ |
33 | 33 |
} |
34 | 34 |
\item{append}{ |
35 | 35 |
If true the given compounds will be added to an existing database |
36 |
- and the <data-dir>/Main.iddb file will be udpated with the new |
|
36 |
+ and the <data-dir>/Main.iddb file will be updated with the new |
|
37 | 37 |
compound id numbers. This should not normally be used directly, use |
38 | 38 |
\code{\link{eiAdd}} instead to add new compounds to a database. |
39 | 39 |
} |
... | ... |
@@ -54,16 +54,16 @@ |
54 | 54 |
} |
55 | 55 |
\item{cl}{ |
56 | 56 |
A SNOW cluster can be given here to run this function in |
57 |
- parrallel. |
|
57 |
+ parallel. |
|
58 | 58 |
} |
59 | 59 |
\item{connSource}{ |
60 |
- A function returning a new database connection. Note that it is not suffient to return a |
|
60 |
+ A function returning a new database connection. Note that it is not sufficient to return a |
|
61 | 61 |
reference to an existing connection, it must be a distinct, new connection. |
62 | 62 |
This is needed for cluster operations |
63 |
- that make use of the database as they will each need to craete a new connection. |
|
64 |
- If not given, certain parts of this function will not be parrallelized. |
|
63 |
+ that make use of the database as they will each need to create a new connection. |
|
64 |
+ If not given, certain parts of this function will not be parallelized. |
|
65 | 65 |
|
66 |
- This function can also be used to setup the envrionment on the cluster worker nodes. For |
|
66 |
+ This function can also be used to setup the environment on the cluster worker nodes. For |
|
67 | 67 |
example, you might need to re-load libraries like RSQLite and such. |
68 | 68 |
} |
69 | 69 |
\item{priorityFn}{ |
... | ... |
@@ -73,9 +73,13 @@ |
73 | 73 |
'randomPriorities', and 'forestSizePriorities' (default). |
74 | 74 |
|
75 | 75 |
When several compounds map to the same descriptor, then when some functions need to go |
76 |
- from a descriptor to a compound, there is ambiguity about which compount to select. In |
|
76 |
+ from a descriptor to a compound, there is ambiguity about which compound to select. In |
|
77 | 77 |
that case, it will pick the compound with the highest priority. |
78 | 78 |
} |
79 |
+ \item{skipPriorities}{ |
|
80 |
+ If this is true, then no priority values will be computed. See option \code{priorityFn} |
|
81 |
+ for an explanation of priorities. |
|
82 |
+ } |
|
79 | 83 |
|
80 | 84 |
} |
81 | 85 |
\details{ |