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diff docs/scripts/txt/SDToMolFiles.txt @ 0:4816e4a8ae95 draft default tip
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author | deepakjadmin |
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date | Wed, 20 Jan 2016 09:23:18 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/docs/scripts/txt/SDToMolFiles.txt Wed Jan 20 09:23:18 2016 -0500 @@ -0,0 +1,95 @@ +NAME + SDToMolFiles.pl - Generate MDLMOL file(s) from SD file(s) + +SYNOPSIS + SDToMolFiles.pl SDFile(s)... + + SDToMolFiles.pl [-d, --DataField DataFieldName] [-m, --mode DataField | + MolName | RootPrefix] [-h, --help] [-o, --overwrite] [-r, --root + rootname] [-w, --workingdir dirname] SDFile(s)... + +DESCRIPTION + Generate MDLMOL file(s) from *SDFile(s)*. All header data labels and + values in SDFile(s) are simply ignored; other appopriate data from + SDFile(s) is transferred to MDLMOL files. Multiple *SDFile(s)* 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 + -d, --DataField *DataFieldName* + Specify *SDFile(s)* datafield label name whose value is used for + generation of MDLMOL file names. Default value: *None*. + + -h, --help + Print this help message. + + -m, --mode *DataField | MolName | RootPrefix* + Specify how to generate MDLMOL file names: use a *SDFile(s)* + datafield value; use molname line from *SDFile(s)*; generate a + sequential ID using root prefix specified by -r, --root option. + + Possible values: *DataField | MolName | RootPrefix | RootPrefix*. + Default: *RootPrefix*. + + For empty *MolName* and *DataField* values during these specified + modes, file name is automatically generated using *RootPrefix*. + + For *RootPrefix* value of -m, --mode option, MDLMOL file names are + generated using by appending compound record number to value of -r, + --root option. For example: *RootName*Cmd<RecordNumber>.mol. + + Allowed characters in file names are: a-zA-Z0-9_. All other + characters in datafield values, molname line, and root prefix are + ignore during generation of file names. + + -o, --overwrite + Overwrite existing files. + + -r, --root *rootname* + Specify root name to used during *RootPrefix* -m, --mode option + value. New MDLMOL file names are generated using the root: + <Root>Cmpd<RecordNumber>.mol Default for new file names: + <InitialSDFileName>Cmpd<RecordNumber>.mol. This option is ignored + for multiple input files. + + -w, --workingdir *dirname* + Location of working directory. Default: current directory. + +EXAMPLES + To generate MDLMOL files from Sample1*.sdf and Sample2*.sd files, type: + + % SDToMolFiles.pl -o Sample1*.sdf Sample2*.sd + + To generate Sample*.mol files from Sample1.sdf, type: + + % SDToMolFiles.pl -r Sample -o Sample1.sdf + + To generate MOL files from Sample1.sdf using molname line data for + generating MOL file names, type: + + % SDToMolFiles.pl -m MolName -r Sample -o Sample1.sdf + + To generate MOL files from Sample1.sdf using a specific data field + values for generating MOL file names, type: + + % SDToMolFiles.pl -m DataField --DataField MolID -r Sample + -o Sample1.sdf + +AUTHOR +AUTHOR + Manish Sud <msud@san.rr.com> + +SEE ALSO + InfoSDFiles.pl, MolFilesToSD.pl + +COPYRIGHT + Copyright (C) 2015 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. +