MolFilesToSD.pl - Generate a SD file from MDLMOL File(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)...
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.
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.
Specify data field label for adding compound ID field into SD file during datafield | both values of -m, --mode option. Default: <Cmpd_ID>.
Print this help message.
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.
Overwrite existing files.
New SD file name is generated using the root: <Root>.sdf. Default new file name: <InitialMOLFileName>1To<Count>.sdf.
Location of working directory. Default: current directory.
To generate NewSample.sdf file from Sample*.mol files, type:
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:
Copyright (C) 2021 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.