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NAME

ExtractFromSDFiles.pl - Extract specific data from SDFile(s)

SYNOPSIS

ExtractFromSDFiles.pl SDFile(s)...

ExtractFromSDFiles.pl [-h, --help] [-d, --datafields "fieldlabel,..." | "fieldlabel,value,criteria..." | "fieldlabel,value,value..."] [--datafieldsfile filename] [--indelim comma | tab | semicolon] [-m, --mode alldatafields | commondatafields | | datafieldnotbylist | datafields | datafieldsbyvalue | datafieldsbyregex | datafieldbylist | datafielduniquebylist | molnames | randomcmpds | recordnum | recordnums | recordrange | 2dcmpdrecords | 3dcmpdrecords ] [-n, --numofcmpds number] [--outdelim comma | tab | semicolon] [--output SD | text | both] [-o, --overwrite] [-q, --quote yes | no] [--record recnum | startrecnum,endrecnum] --RegexIgnoreCase yes or no [-r, --root rootname] [-s, --seed number] [--StrDataString yes | no] [--StrDataStringDelimiter text] [--StrDataStringMode StrOnly | StrAndDataFields] [--ValueComparisonMode Numeric | Alphanumeric] [-v, --violations- number] [-w, --workingdir dirname] SDFile(s)...

DESCRIPTION

Extract specific data from SDFile(s) and generate appropriate SD or CSV/TSV text file(s). The structure data from SDFile(s) is not transferred to CSV/TSV text file(s). Multiple SDFile names are separated by spaces. The valid file extensions are .sdf and .sd. All other file names are ignored. All the SD files in a current directory can be specified either by *.sdf or the current directory name.

OPTIONS

-h, --help

Print this help message.

-d, --datafields "fieldlabel,..." | "fieldlabel,value,criteria..." | "fieldlabel,value,value,..."

This value is mode specific. In general, it's a list of comma separated data field labels and associated mode specific values.

For datafields mode, input value format is: fieldlabel,.... Examples:

Extreg
Extreg,CompoundName,ID

For datafieldsbyvalue mode, input value format contains these triplets: fieldlabel,value, criteria.... Possible values for criteria: le, ge or eq. The values of --ValueComparisonMode indicates whether values are compared numerical or string comarison operators. Default is to consider data field values as numerical values and use numerical comparison operators. Examples:

MolWt,450,le
MolWt,450,le,LogP,5,le,SumNumNO,10,le,SumNHOH,5,le

For datafieldsbyregex mode, input value format contains these triplets: fieldlabel,regex, criteria.... regex corresponds to any valid regular expression and is used to match the values for specified fieldlabel. Possible values for criteria: eq or ne. During eq and ne values, data field label value is matched with regular expression using =~ and !~ respectively. --RegexIgnoreCase option value is used to determine whether to ignore letter upper/lower case during regular expression match. Examples:

Name,ol,eq
Name,'^pat',ne

For datafieldbylist and datafielduniquebylist mode, input value format is: fieldlabel,value1,value2.... This is equivalent to datafieldsbyvalue mode with this input value format:fieldlabel,value1,eq,fieldlabel,value2,eq,.... For datafielduniquebylist mode, only unique compounds identified by first occurrence of value associated with fieldlabel in SDFile(s) are kept; any subsequent compounds are simply ignored.

For datafieldnotbylist mode, input value format is: fieldlabel,value1,value2.... In this mode, the script behaves exactly opposite of datafieldbylist mode, and only those compounds are extracted whose data field values don't match any specified data field value.

--datafieldsfile filename

Filename which contains various mode specific values. This option provides a way to specify mode specific values in a file instead of entering them on the command line using -d --datafields.

For datafields mode, input file lines contain comma delimited field labels: fieldlabel,.... Example:

Line 1:MolId
Line 2:"Extreg",CompoundName,ID

For datafieldsbyvalue mode, input file lines contains these comma separated triplets: fieldlabel,value, criteria. Possible values for criteria: le, ge or eq. Examples:

Line 1:MolWt,450,le
Line 1:"MolWt",450,le,"LogP",5,le,"SumNumNO",10,le,"SumNHOH",5,le
Line 1:MolWt,450,le
Line 2:"LogP",5,le
Line 3:"SumNumNO",10,le
Line 4: SumNHOH,5,le

For datafieldbylist and datafielduniquebylist mode, input file line format is:

Line 1:fieldlabel;
Subsequent lines:value1,value2...

For datafieldbylist, datafielduniquebylist, and datafieldnotbylist mode, input file line format is:

Line 1:fieldlabel;
Subsequent lines:value1,value2...

For datafielduniquebylist mode, only unique compounds identified by first occurrence of value associated with fieldlabel in SDFile(s) are kept; any subsequent compounds are simply ignored. Example:

Line 1: MolID
Subsequent Lines:
907508
832291,4642
"1254","907303"
--indelim comma | tab | semicolon

Delimiter used to specify text values for -d --datafields and --datafieldsfile options. Possible values: comma, tab, or semicolon. Default value: comma.

-m, --mode alldatafields | commondatafields | datafields | datafieldsbyvalue | datafieldsbyregex | datafieldbylist | datafielduniquebylist | datafieldnotbylist | molnames | randomcmpds | recordnum | recordnums | recordrange | 2dcmpdrecords | 3dcmpdrecords

Specify what to extract from SDFile(s). Possible values: alldatafields, commondatafields, datafields, datafieldsbyvalue, datafieldsbyregex, datafieldbylist, datafielduniquebylist, datafieldnotbylist, molnames, randomcmpds, recordnum, recordnums, recordrange, 2dcmpdrecords, 3dcmpdrecords. Default value: alldatafields.

For alldatafields and molnames mode, only a CSV/TSV text file is generated; for all other modes, however, a SD file is generated by default - you can change the behavior to genereate text file using --output option.

For 3DCmpdRecords mode, only those compounds with at least one non-zero value for Z atomic coordinates are retrieved; however, during retrieval of compounds in 2DCmpdRecords mode, all Z atomic coordinates must be zero.

-n, --numofcmpds number

Number of compouds to extract during randomcmpds mode.

--outdelim comma | tab | semicolon

Delimiter for output CSV/TSV text file(s). Possible values: comma, tab, or semicolon Default value: comma

--output SD | text | both

Type of output files to generate. Possible values: SD, text, or both. Default value: SD. For alldatafields and molnames mode, this option is ingored and only a CSV/TSV text file is generated.

-o, --overwrite

Overwrite existing files.

-q, --quote yes | no

Put quote around column values in output CSV/TSV text file(s). Possible values: yes or no. Default value: yes.

--record recnum | recnums | startrecnum,endrecnum

Record number, record numbers or range of records to extract during recordnum, recordnums and recordrange mode. Input value format is: <num>, <num1,num2,...> and <startnum, endnum> for recordnum, recordnums and recordrange modes recpectively. Default value: none.

--RegexIgnoreCase yes or no

Specify whether to ingnore case during datafieldsbyregex value of -m, --mode option. Possible values: yes or no. Default value: yes.

-r, --root rootname

New file name is generated using the root: <Root>.<Ext>. Default for new file names: <SDFileName><mode>.<Ext>. The file type determines <Ext> value. The sdf, csv, and tsv <Ext> values are used for SD, comma/semicolon, and tab delimited text files respectively.This option is ignored for multiple input files.

-s, --seed number

Random number seed used for randomcmpds mode. Default:123456789.

--StrDataString yes | no

Specify whether to write out structure data string to CSV/TSV text file(s). Possible values: yes or no. Default value: no.

The value of StrDataStringDelimiter option is used as a delimiter to join structure data lines into a structure data string.

This option is ignored during generation of SD file(s).

--StrDataStringDelimiter text

Delimiter for joining multiple stucture data lines into a string before writing to CSV/TSV text file(s). Possible values: any alphanumeric text. Default value: |.

This option is ignored during generation of SD file(s).

--StrDataStringMode StrOnly | StrAndDataFields

Specify whether to include SD data fields and values along with the structure data into structure data string before writing it out to CSV/TSV text file(s). Possible values: StrOnly or StrAndDataFields. Default value: StrOnly.

The value of StrDataStringDelimiter option is used as a delimiter to join structure data lines into a structure data string.

This option is ignored during generation of SD file(s).

--ValueComparisonMode Numeric | Alphanumeric

Specify how to compare data field values during datafieldsbyvalue mode: Compare values using either numeric or string ((eq, le, ge) comparison operators. Possible values: Numeric or Alphanumeric. Defaule value: Numeric.

-v, --violations number

Number of criterion violations allowed for values specified during datafieldsbyvalue and datafieldsbyregex mode. Default value: 0.

-w, --workingdir dirname

Location of working directory. Default: current directory.

EXAMPLES

To retrieve all data fields from SD files and generate CSV text files, type:

% ExtractFromSDFiles.pl -o Sample.sdf
% ExtractFromSDFiles.pl -o *.sdf

To retrieve all data fields from SD file and generate CSV text files containing a column with structure data as a string with | as line delimiter, type:

% ExtractFromSDFiles.pl --StrDataString Yes -o Sample.sdf

To retrieve MOL_ID data fileld from SD file and generate CSV text files containing a column with structure data along with all data fields as a string with | as line delimiter, type:

% ExtractFromSDFiles.pl -m datafields -d "Mol_ID" --StrDataString Yes --StrDataStringMode StrAndDataFields --StrDataStringDelimiter "|" --output text -o Sample.sdf

To retrieve common data fields which exists for all the compounds in a SD file and generate a TSV text file NewSample.tsv, type:

% ExtractFromSDFiles.pl -m commondatafields --outdelim tab -r NewSample --output Text -o Sample.sdf

To retrieve MolId, ExtReg, and CompoundName data field from a SD file and generate a CSV text file NewSample.csv, type:

% ExtractFromSDFiles.pl -m datafields -d "Mol_ID,MolWeight, CompoundName" -r NewSample --output Text -o Sample.sdf

To retrieve compounds from a SD which meet a specific set of criteria - MolWt <= 450, LogP <= 5 and SumNO < 10 - from a SD file and generate a new SD file NewSample.sdf, type:

% ExtractFromSDFiles.pl -m datafieldsbyvalue -d "MolWt,450,le,LogP ,5,le,SumNO,10" -r NewSample -o Sample.sdf

To retrive compounds from a SD file with a specific set of values for MolID and generate a new SD file NewSample.sdf, type:

% ExtractFromSDFiles.pl -m datafieldbylist -d "Mol_ID,159,4509,4619" -r NewSample -o Sample.sdf

To retrive compounds from a SD file with values for MolID not on a list of specified values and generate a new SD file NewSample.sdf, type:

% ExtractFromSDFiles.pl -m datafieldnotbylist -d "Mol_ID,159,4509,4619" -r NewSample -o Sample.sdf

To retrive 10 random compounds from a SD file and generate a new SD file RandomSample.sdf, type:

% ExtractFromSDFiles.pl -m randomcmpds -n 10 -r RandomSample -o Sample.sdf

To retrive compound record number 10 from a SD file and generate a new SD file NewSample.sdf, type:

% ExtractFromSDFiles.pl -m recordnum --record 10 -r NewSample -o Sample.sdf

To retrive compound record numbers 10, 20 and 30 from a SD file and generate a new SD file NewSample.sdf, type:

% ExtractFromSDFiles.pl -m recordnums --record 10,20,30 -r NewSample -o Sample.sdf

To retrive compound records between 10 to 20 from SD file and generate a new SD file NewSample.sdf, type:

% ExtractFromSDFiles.pl -m recordrange --record 10,20 -r NewSample -o Sample.sdf

AUTHOR

Manish Sud

SEE ALSO

FilterSDFiles.plInfoSDFiles.plSplitSDFiles.plMergeTextFilesWithSD.pl

COPYRIGHT

Copyright (C) 2017 Manish Sud. All rights reserved.

This file is part of MayaChemTools.

MayaChemTools is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version.

 

 

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