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author | deepakjadmin |
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date | Wed, 20 Jan 2016 09:23:18 -0500 |
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NAME MolFilesToSD.pl - Generate a SD file from MDLMOL File(s) SYNOPSIS MolFilesToSD.pl MDLMOLFile(s)... MolFilesToSD.pl [-c, --compoundid usefileprefix | idlabel] [-d, --datafieldlabel fieldlabel] [-h, --help] [-m, --mode molnameline | datafield | both | none] [-o, --overwrite] [-r, --root rootname] [-w, --workingdir dirname] MDLMOLFile(s)... DESCRIPTION Generate a SD file from *MDLMOL File(s)*. Multiple file names are separated by spaces. The valid file extension is *.mol*. All other file names are ignored. All the files in a current directory can be specified by **.mol*, or the current directory name. OPTIONS -c, --compoundid *usefileprefix | idlabel* Specify how to generate compound IDs: use MOL filename prefix or generate a new compound ID by combining *idlabel* with compound number. Possible values: *usefileprefix | idlabel*. By default, *Cmd* is used as a *idlabel* to generate these types of compound IDs: Cmpd1, Cmpd2 and so on. Example: To generate compound IDs like Mol_ID1, Mol_ID2 and so on, specify "MolID" value for this option. -d, --datafieldlabel *fieldlabel* Specify data field label for adding compound ID field into SD file during *datafield | both* values of -m, --mode option. Default: <Cmpd_ID>. -h, --help Print this help message. -m, --mode *molnameline | datafield | both | none* Specify how to add compopund ID into SD file: relplace the molname line, add a new data field, replace the molname line and add data field, or do nothing. Possible values: *molnameline | datafield | both | none*. Default: *nothing*. Use -c, --compoundid to specify compound ID generation process. -o, --overwrite Overwrite existing files. -r, --root *rootname* New SD file name is generated using the root: <Root>.sdf. Default new file name: <InitialMOLFileName>1To<Count>.sdf. -w, --workingdir *dirname* Location of working directory. Default: current directory. EXAMPLES To generate NewSample.sdf file from Sample*.mol files, type: % MolFilesToSD.pl -r NewSample -o Sample*.mol To generate NewSample.sdf with Cmpd1, Cmpd2 and so on as compound ID in MolName line and Cmpd_ID datafield from Sample*.mol files, type: % MolFilesToSD.pl -r NewSample -m both -o Sample*.mol AUTHOR Manish Sud <msud@san.rr.com> SEE ALSO InfoSDFiles.pl, SDToMolFiles.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.