InfoSDFiles.pl - List information about SDFile(s)
InfoSDFile.pl [-a --all] [-c --count] [--chiral] [--datacheck] [-d --detail infolevel] [-e --empty] [-f, --fields] [-h, --help] [-i, --invalidatomnumbers] [-m, --mismatch] [-s, --salts] [-u, --unknownatoms] [-w, --workingdir dirname] SDFile(s)...
List information about SDFile(s) contents: number of compounds, empty records and so on. 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.
List all the available information.
List number of compounds. This is default behavior.
List number of empty atom/bond blocks for compounds with chiral flag set in count line.
Level of information to print. Default: 1. Possible values: 1, 2, or 3.
List number of numerical and non-numerical values for each data field.
List number of empty atom/bond blocks and data fields for compounds.
List data field labels present for compounds.
Print this help message.
List number of bond blocks for compounds which contain invalid atom numbers.
List number of atom/bond blocks for compounds which don't match with counts line information in header block.
List number of atom blocks for compounds which contain salts identified as disconnected structural units.
List number of atom blocks for compounds which contain special atom symbols such as L, Q, * ,LP, X, R#, or any other non periodic table symbols.
Location of working directory. Default: current directory.
To count compounds in SD file(s), type:
To list all available information for SD file(s), type:
To list all data fields present in sample.sdf, type:
To count number of compounds which contain salts and list associated structural data, type:
ExtractFromSDFiles.pl, FilterSDFiles.pl, MergeTextFilesWithSD.pl
Copyright (C) 2023 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.