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| author | deepakjadmin |
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| date | Wed, 20 Jan 2016 09:23:18 -0500 |
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.\" Automatically generated by Pod::Man 2.25 (Pod::Simple 3.22) .\" .\" Standard preamble: .\" ======================================================================== .de Sp \" Vertical space (when we can't use .PP) .if t .sp .5v .if n .sp .. .de Vb \" Begin verbatim text .ft CW .nf .ne \\$1 .. .de Ve \" End verbatim text .ft R .fi .. .\" Set up some character translations and predefined strings. \*(-- will .\" give an unbreakable dash, \*(PI will give pi, \*(L" will give a left .\" double quote, and \*(R" will give a right double quote. \*(C+ will .\" give a nicer C++. Capital omega is used to do unbreakable dashes and .\" therefore won't be available. \*(C` and \*(C' expand to `' in nroff, .\" nothing in troff, for use with C<>. .tr \(*W- .ds C+ C\v'-.1v'\h'-1p'\s-2+\h'-1p'+\s0\v'.1v'\h'-1p' .ie n \{\ . ds -- \(*W- . ds PI pi . if (\n(.H=4u)&(1m=24u) .ds -- \(*W\h'-12u'\(*W\h'-12u'-\" diablo 10 pitch . if (\n(.H=4u)&(1m=20u) .ds -- \(*W\h'-12u'\(*W\h'-8u'-\" diablo 12 pitch . ds L" "" . ds R" "" . ds C` "" . ds C' "" 'br\} .el\{\ . ds -- \|\(em\| . ds PI \(*p . ds L" `` . ds R" '' 'br\} .\" .\" Escape single quotes in literal strings from groff's Unicode transform. .ie \n(.g .ds Aq \(aq .el .ds Aq ' .\" .\" If the F register is turned on, we'll generate index entries on stderr for .\" titles (.TH), headers (.SH), subsections (.SS), items (.Ip), and index .\" entries marked with X<> in POD. Of course, you'll have to process the .\" output yourself in some meaningful fashion. .ie \nF \{\ . de IX . tm Index:\\$1\t\\n%\t"\\$2" .. . nr % 0 . rr F .\} .el \{\ . de IX .. .\} .\" .\" Accent mark definitions (@(#)ms.acc 1.5 88/02/08 SMI; from UCB 4.2). .\" Fear. Run. Save yourself. No user-serviceable parts. . \" fudge factors for nroff and troff .if n \{\ . ds #H 0 . ds #V .8m . ds #F .3m . ds #[ \f1 . ds #] \fP .\} .if t \{\ . ds #H ((1u-(\\\\n(.fu%2u))*.13m) . ds #V .6m . ds #F 0 . ds #[ \& . ds #] \& .\} . \" simple accents for nroff and troff .if n \{\ . ds ' \& . ds ` \& . ds ^ \& . ds , \& . ds ~ ~ . ds / .\} .if t \{\ . ds ' \\k:\h'-(\\n(.wu*8/10-\*(#H)'\'\h"|\\n:u" . ds ` \\k:\h'-(\\n(.wu*8/10-\*(#H)'\`\h'|\\n:u' . ds ^ \\k:\h'-(\\n(.wu*10/11-\*(#H)'^\h'|\\n:u' . ds , \\k:\h'-(\\n(.wu*8/10)',\h'|\\n:u' . ds ~ \\k:\h'-(\\n(.wu-\*(#H-.1m)'~\h'|\\n:u' . ds / \\k:\h'-(\\n(.wu*8/10-\*(#H)'\z\(sl\h'|\\n:u' .\} . \" troff and (daisy-wheel) nroff accents .ds : \\k:\h'-(\\n(.wu*8/10-\*(#H+.1m+\*(#F)'\v'-\*(#V'\z.\h'.2m+\*(#F'.\h'|\\n:u'\v'\*(#V' .ds 8 \h'\*(#H'\(*b\h'-\*(#H' .ds o \\k:\h'-(\\n(.wu+\w'\(de'u-\*(#H)/2u'\v'-.3n'\*(#[\z\(de\v'.3n'\h'|\\n:u'\*(#] .ds d- \h'\*(#H'\(pd\h'-\w'~'u'\v'-.25m'\f2\(hy\fP\v'.25m'\h'-\*(#H' .ds D- D\\k:\h'-\w'D'u'\v'-.11m'\z\(hy\v'.11m'\h'|\\n:u' .ds th \*(#[\v'.3m'\s+1I\s-1\v'-.3m'\h'-(\w'I'u*2/3)'\s-1o\s+1\*(#] .ds Th \*(#[\s+2I\s-2\h'-\w'I'u*3/5'\v'-.3m'o\v'.3m'\*(#] .ds ae a\h'-(\w'a'u*4/10)'e .ds Ae A\h'-(\w'A'u*4/10)'E . \" corrections for vroff .if v .ds ~ \\k:\h'-(\\n(.wu*9/10-\*(#H)'\s-2\u~\d\s+2\h'|\\n:u' .if v .ds ^ \\k:\h'-(\\n(.wu*10/11-\*(#H)'\v'-.4m'^\v'.4m'\h'|\\n:u' . \" for low resolution devices (crt and lpr) .if \n(.H>23 .if \n(.V>19 \ \{\ . ds : e . ds 8 ss . ds o a . ds d- d\h'-1'\(ga . ds D- D\h'-1'\(hy . ds th \o'bp' . ds Th \o'LP' . ds ae ae . ds Ae AE .\} .rm #[ #] #H #V #F C .\" ======================================================================== .\" .IX Title "INFOFINGERPRINTSFILES 1" .TH INFOFINGERPRINTSFILES 1 "2015-03-29" "perl v5.14.2" "MayaChemTools" .\" For nroff, turn off justification. Always turn off hyphenation; it makes .\" way too many mistakes in technical documents. .if n .ad l .nh .SH "NAME" InfoFingerprintsFiles.pl \- List information about fingerprints data in SD, FP and CSV/TSV text file(s) .SH "SYNOPSIS" .IX Header "SYNOPSIS" InfoFingerprintsFiles.pl SDFile(s) FPFile(s) TextFile(s)... .PP InfoFingerprintsFiles.pl [\fB\-a, \-\-all\fR] [\fB\-\-AverageBitDensity\fR] [\fB\-\-BitDensity\fR] [\fB\-c, \-\-count\fR] [\fB\-c, \-\-ColMode\fR \fIColNum | ColLabel\fR] [\fB\-\-DataCheck\fR] [\fB\-d, \-\-detail\fR \fIInfoLevel\fR] [\fB\-e, \-\-empty\fR] [\fB\-\-FingerprintsCol\fR \fIcol number | col name\fR] [\fB\-\-FingerprintsField\fR \fIFieldLabel\fR] [\fB\-\-FingerprintsType\fR] [\fB\-\-FingerprintsDescription\fR] [\fB\-\-FingerprintsSize\fR] [\fB\-\-FingerprintsBitStringFormat\fR] [\fB\-\-FingerprintsBitOrder\fR] [\fB\-\-FingerprintsVectorValuesType\fR] [\fB\-\-FingerprintsVectorValuesFormat\fR] [\fB\-h, \-\-help\fR] [\fB\-\-InDelim\fR \fIcomma | semicolon\fR] [\fB\-\-NumOfOnBits\fR] [\fB\-\-NumOfNonZeroValues\fR] [\fB\-w, \-\-WorkingDir\fR dirname] SDFile(s) FPFile(s) TextFile(s)... .SH "DESCRIPTION" .IX Header "DESCRIPTION" List information about fingerprints data in \fI\s-1SD\s0, \s-1FP\s0 and \s-1CSV/TSV\s0\fR text file(s): number of rows containing fingerprints data, type of fingerprints vector, description and size of fingerprints, bit density and average bit density for bit-vector fingerprints strings, and so on. .PP The scripts InfoFingerprintsSDFiles.pl and InfoFingerprintsTextFiles.pl have been removed from the current release of MayaChemTools and their functionality merged with this script. .PP The valid \fISDFile\fR extensions are \fI.sdf\fR and \fI.sd\fR. All \s-1SD\s0 files in a current directory can be specified either by \fI*.sdf\fR or the current directory name. .PP The valid \fIFPFile\fR extensions are \fI.fpf\fR and \fI.fp\fR. All \s-1FP\s0 files in a current directory can be specified either by \fI*.fpf\fR or the current directory name. .PP The valid \fITextFile\fR extensions are \fI.csv\fR and \fI.tsv\fR for comma/semicolon and tab delimited text files respectively. All other file names are ignored. All text files in a current directory can be specified by \fI*.csv\fR, \fI*.tsv\fR, or the current directory name. The \fB\-\-indelim\fR option determines the format of \fITextFile(s)\fR. Any file which doesn't correspond to the format indicated by \fB\-\-indelim\fR option is ignored. .PP Format of fingerprint strings data in \fISDFile(s), FPFile(s) and TextFile(s)\fR is automatically detected. .PP Example of \fI\s-1FP\s0\fR file containing fingerprints bit-vector string data: .PP .Vb 10 \& # \& # Package = MayaChemTools 7.4 \& # ReleaseDate = Oct 21, 2010 \& # \& # TimeStamp = Mon Mar 7 15:14:01 2011 \& # \& # FingerprintsStringType = FingerprintsBitVector \& # \& # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:... \& # Size = 1024 \& # BitStringFormat = HexadecimalString \& # BitsOrder = Ascending \& # \& Cmpd1 9c8460989ec8a49913991a6603130b0a19e8051c89184414953800cc21510... \& Cmpd2 000000249400840040100042011001001980410c000000001010088001120... \& ... ... \& ... .. .Ve .PP Example of \fI\s-1FP\s0\fR file containing fingerprints vector string data: .PP .Vb 10 \& # \& # Package = MayaChemTools 7.4 \& # ReleaseDate = Oct 21, 2010 \& # \& # TimeStamp = Mon Mar 7 15:14:01 2011 \& # \& # FingerprintsStringType = FingerprintsVector \& # \& # Description = PathLengthBits:AtomicInvariantsAtomTypes:MinLength1:... \& # VectorStringFormat = IDsAndValuesString \& # VectorValuesType = NumericalValues \& # \& Cmpd1 338;C F N O C:C C:N C=O CC CF CN CO C:C:C C:C:N C:CC C:CF C:CN C: \& N:C C:NC CC:N CC=O CCC CCN CCO CNC NC=O O=CO C:C:C:C C:C:C:N C:C:CC...; \& 33 1 2 5 21 2 2 12 1 3 3 20 2 10 2 2 1 2 2 2 8 2 5 1 1 1 19 2 8 2 2 2 2 \& 6 2 2 2 2 2 2 2 2 3 2 2 1 4 1 5 1 1 18 6 2 2 1 2 10 2 1 2 1 2 2 2 2 ... \& Cmpd2 103;C N O C=N C=O CC CN CO CC=O CCC CCN CCO CNC N=CN NC=O NCN O=C \& O C CC=O CCCC CCCN CCCO CCNC CNC=N CNC=O CNCN CCCC=O CCCCC CCCCN CC...; \& 15 4 4 1 2 13 5 2 2 15 5 3 2 2 1 1 1 2 17 7 6 5 1 1 1 2 15 8 5 7 2 2 2 2 \& 1 2 1 1 3 15 7 6 8 3 4 4 3 2 2 1 2 3 14 2 4 7 4 4 4 4 1 1 1 2 1 1 1 ... \& ... ... \& ... ... .Ve .PP Example of \fI\s-1SD\s0\fR file containing fingerprints bit-vector string data: .PP .Vb 10 \& ... ... \& ... ... \& $$$$ \& ... ... \& ... ... \& ... ... \& 41 44 0 0 0 0 0 0 0 0999 V2000 \& \-3.3652 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 \& ... ... \& 2 3 1 0 0 0 0 \& ... ... \& M END \& > <CmpdID> \& Cmpd1 \& \& > <PathLengthFingerprints> \& FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLengt \& h1:MaxLength8;1024;HexadecimalString;Ascending;9c8460989ec8a49913991a66 \& 03130b0a19e8051c89184414953800cc2151082844a201042800130860308e8204d4028 \& 00831048940e44281c00060449a5000ac80c894114e006321264401600846c050164462 \& 08190410805000304a10205b0100e04c0038ba0fad0209c0ca8b1200012268b61c0026a \& aa0660a11014a011d46 \& \& $$$$ \& ... ... \& ... ... .Ve .PP Example of \s-1CSV\s0 \fIText\fR file containing fingerprints bit-vector string data: .PP .Vb 7 \& "CompoundID","PathLengthFingerprints" \& "Cmpd1","FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes \& :MinLength1:MaxLength8;1024;HexadecimalString;Ascending;9c8460989ec8a4 \& 9913991a6603130b0a19e8051c89184414953800cc2151082844a20104280013086030 \& 8e8204d402800831048940e44281c00060449a5000ac80c894114e006321264401..." \& ... ... \& ... ... .Ve .PP The current release of MayaChemTools supports the following types of fingerprint bit-vector and vector strings: .PP .Vb 6 \& FingerprintsVector;AtomNeighborhoods:AtomicInvariantsAtomTypes:MinRadi \& us0:MaxRadius2;41;AlphaNumericalValues;ValuesString;NR0\-C.X1.BO1.H3\-AT \& C1:NR1\-C.X3.BO3.H1\-ATC1:NR2\-C.X1.BO1.H3\-ATC1:NR2\-C.X3.BO4\-ATC1 NR0\-C.X \& 1.BO1.H3\-ATC1:NR1\-C.X3.BO3.H1\-ATC1:NR2\-C.X1.BO1.H3\-ATC1:NR2\-C.X3.BO4\-A \& TC1 NR0\-C.X2.BO2.H2\-ATC1:NR1\-C.X2.BO2.H2\-ATC1:NR1\-C.X3.BO3.H1\-ATC1:NR2 \& \-C.X2.BO2.H2\-ATC1:NR2\-N.X3.BO3\-ATC1:NR2\-O.X1.BO1.H1\-ATC1 NR0\-C.X2.B... \& \& FingerprintsVector;AtomTypesCount:AtomicInvariantsAtomTypes:ArbitraryS \& ize;10;NumericalValues;IDsAndValuesString;C.X1.BO1.H3 C.X2.BO2.H2 C.X2 \& .BO3.H1 C.X3.BO3.H1 C.X3.BO4 F.X1.BO1 N.X2.BO2.H1 N.X3.BO3 O.X1.BO1.H1 \& O.X1.BO2;2 4 14 3 10 1 1 1 3 2 \& \& FingerprintsVector;AtomTypesCount:SLogPAtomTypes:ArbitrarySize;16;Nume \& ricalValues;IDsAndValuesString;C1 C10 C11 C14 C18 C20 C21 C22 C5 CS F \& N11 N4 O10 O2 O9;5 1 1 1 14 4 2 1 2 2 1 1 1 1 3 1 \& \& FingerprintsVector;AtomTypesCount:SLogPAtomTypes:FixedSize;67;OrderedN \& umericalValues;IDsAndValuesString;C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C \& 12 C13 C14 C15 C16 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 CS N1 N \& 2 N3 N4 N5 N6 N7 N8 N9 N10 N11 N12 N13 N14 NS O1 O2 O3 O4 O5 O6 O7 O8 \& O9 O10 O11 O12 OS F Cl Br I Hal P S1 S2 S3 Me1 Me2;5 0 0 0 2 0 0 0 0 1 \& 1 0 0 1 0 0 0 14 0 4 2 1 0 0 0 0 0 2 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0... \& \& FingerprintsVector;EStateIndicies:ArbitrarySize;11;NumericalValues;IDs \& AndValuesString;SaaCH SaasC SaasN SdO SdssC SsCH3 SsF SsOH SssCH2 SssN \& H SsssCH;24.778 4.387 1.993 25.023 \-1.435 3.975 14.006 29.759 \-0.073 3 \& .024 \-2.270 \& \& FingerprintsVector;EStateIndicies:FixedSize;87;OrderedNumericalValues; \& ValuesString;0 0 0 0 0 0 0 3.975 0 \-0.073 0 0 24.778 \-2.270 0 0 \-1.435 \& 4.387 0 0 0 0 0 0 3.024 0 0 0 0 0 0 0 1.993 0 29.759 25.023 0 0 0 0 1 \& 4.006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \& 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \& \& FingerprintsVector;ExtendedConnectivity:AtomicInvariantsAtomTypes:Radi \& us2;60;AlphaNumericalValues;ValuesString;73555770 333564680 352413391 \& 666191900 1001270906 1371674323 1481469939 1977749791 2006158649 21414 \& 08799 49532520 64643108 79385615 96062769 273726379 564565671 85514103 \& 5 906706094 988546669 1018231313 1032696425 1197507444 1331250018 1338 \& 532734 1455473691 1607485225 1609687129 1631614296 1670251330 17303... \& \& FingerprintsVector;ExtendedConnectivityCount:AtomicInvariantsAtomTypes \& :Radius2;60;NumericalValues;IDsAndValuesString;73555770 333564680 3524 \& 13391 666191900 1001270906 1371674323 1481469939 1977749791 2006158649 \& 2141408799 49532520 64643108 79385615 96062769 273726379 564565671...; \& 3 2 1 1 14 1 2 10 4 3 1 1 1 1 2 1 2 1 1 1 2 3 1 1 2 1 3 3 8 2 2 2 6 2 \& 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 \& \& FingerprintsBitVector;ExtendedConnectivityBits:AtomicInvariantsAtomTyp \& es:Radius2;1024;BinaryString;Ascending;0000000000000000000000000000100 \& 0000000001010000000110000011000000000000100000000000000000000000100001 \& 1000000110000000000000000000000000010011000000000000000000000000010000 \& 0000000000000000000000000010000000000000000001000000000000000000000000 \& 0000000000010000100001000000000000101000000000000000100000000000000... \& \& FingerprintsVector;ExtendedConnectivity:FunctionalClassAtomTypes:Radiu \& s2;57;AlphaNumericalValues;ValuesString;24769214 508787397 850393286 8 \& 62102353 981185303 1231636850 1649386610 1941540674 263599683 32920567 \& 1 571109041 639579325 683993318 723853089 810600886 885767127 90326012 \& 7 958841485 981022393 1126908698 1152248391 1317567065 1421489994 1455 \& 632544 1557272891 1826413669 1983319256 2015750777 2029559552 20404... \& \& FingerprintsVector;ExtendedConnectivity:EStateAtomTypes:Radius2;62;Alp \& haNumericalValues;ValuesString;25189973 528584866 662581668 671034184 \& 926543080 1347067490 1738510057 1759600920 2034425745 2097234755 21450 \& 44754 96779665 180364292 341712110 345278822 386540408 387387308 50430 \& 1706 617094135 771528807 957666640 997798220 1158349170 1291258082 134 \& 1138533 1395329837 1420277211 1479584608 1486476397 1487556246 1566... \& \& FingerprintsBitVector;MACCSKeyBits;166;BinaryString;Ascending;00000000 \& 0000000000000000000000000000000001001000010010000000010010000000011100 \& 0100101010111100011011000100110110000011011110100110111111111111011111 \& 11111111111110111000 \& \& FingerprintsBitVector;MACCSKeyBits;322;BinaryString;Ascending;11101011 \& 1110011111100101111111000111101100110000000000000011100010000000000000 \& 0000000000000000000000000000000000000000000000101000000000000000000000 \& 0000000000000000000000000000000000000000000000000000000000000000000000 \& 0000000000000000000000000000000000000011000000000000000000000000000000 \& 0000000000000000000000000000000000000000 \& \& FingerprintsVector;MACCSKeyCount;166;OrderedNumericalValues;ValuesStri \& ng;0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \& 0 0 0 0 0 0 0 1 0 0 3 0 0 0 0 4 0 0 2 0 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0 \& 0 0 0 0 1 1 8 0 0 0 1 0 0 1 0 1 0 1 0 3 1 3 1 0 0 0 1 2 0 11 1 0 0 0 \& 5 0 0 1 2 0 1 1 0 0 0 0 0 1 1 0 1 1 1 1 0 4 0 0 1 1 0 4 6 1 1 1 2 1 1 \& 3 5 2 2 0 5 3 5 1 1 2 5 1 2 1 2 4 8 3 5 5 2 2 0 3 5 4 1 \& \& FingerprintsVector;MACCSKeyCount;322;OrderedNumericalValues;ValuesStri \& ng;14 8 2 0 2 0 4 4 2 1 4 0 0 2 5 10 5 2 1 0 0 2 0 5 13 3 28 5 5 3 0 0 \& 0 4 2 1 1 0 1 1 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22 5 3 0 0 0 1 0 \& 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \& 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11 0 2 0 0 0 0 0 0 0 0 0 \& 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ... \& \& FingerprintsBitVector;PathLengthBits:AtomicInvariantsAtomTypes:MinLeng \& th1:MaxLength8;1024;BinaryString;Ascending;001000010011010101011000110 \& 0100010101011000101001011100110001000010001001101000001001001001001000 \& 0010110100000111001001000001001010100100100000000011000000101001011100 \& 0010000001000101010100000100111100110111011011011000000010110111001101 \& 0101100011000000010001000011000010100011101100001000001000100000000... \& \& FingerprintsVector;PathLengthCount:AtomicInvariantsAtomTypes:MinLength \& 1:MaxLength8;432;NumericalValues;IDsAndValuesPairsString;C.X1.BO1.H3 2 \& C.X2.BO2.H2 4 C.X2.BO3.H1 14 C.X3.BO3.H1 3 C.X3.BO4 10 F.X1.BO1 1 N.X \& 2.BO2.H1 1 N.X3.BO3 1 O.X1.BO1.H1 3 O.X1.BO2 2 C.X1.BO1.H3C.X3.BO3.H1 \& 2 C.X2.BO2.H2C.X2.BO2.H2 1 C.X2.BO2.H2C.X3.BO3.H1 4 C.X2.BO2.H2C.X3.BO \& 4 1 C.X2.BO2.H2N.X3.BO3 1 C.X2.BO3.H1:C.X2.BO3.H1 10 C.X2.BO3.H1:C.... \& \& FingerprintsVector;PathLengthCount:MMFF94AtomTypes:MinLength1:MaxLengt \& h8;463;NumericalValues;IDsAndValuesPairsString;C5A 2 C5B 2 C=ON 1 CB 1 \& 8 COO 1 CR 9 F 1 N5 1 NC=O 1 O=CN 1 O=CO 1 OC=O 1 OR 2 C5A:C5B 2 C5A:N \& 5 2 C5ACB 1 C5ACR 1 C5B:C5B 1 C5BC=ON 1 C5BCB 1 C=ON=O=CN 1 C=ONNC=O 1 \& CB:CB 18 CBF 1 CBNC=O 1 COO=O=CO 1 COOCR 1 COOOC=O 1 CRCR 7 CRN5 1 CR \& OR 2 C5A:C5B:C5B 2 C5A:C5BC=ON 1 C5A:C5BCB 1 C5A:N5:C5A 1 C5A:N5CR ... \& \& FingerprintsVector;TopologicalAtomPairs:AtomicInvariantsAtomTypes:MinD \& istance1:MaxDistance10;223;NumericalValues;IDsAndValuesString;C.X1.BO1 \& .H3\-D1\-C.X3.BO3.H1 C.X2.BO2.H2\-D1\-C.X2.BO2.H2 C.X2.BO2.H2\-D1\-C.X3.BO3. \& H1 C.X2.BO2.H2\-D1\-C.X3.BO4 C.X2.BO2.H2\-D1\-N.X3.BO3 C.X2.BO3.H1\-D1\-...; \& 2 1 4 1 1 10 8 1 2 6 1 2 2 1 2 1 2 2 1 2 1 5 1 10 12 2 2 1 2 1 9 1 3 1 \& 1 1 2 2 1 3 6 1 6 14 2 2 2 3 1 3 1 8 2 2 1 3 2 6 1 2 2 5 1 3 1 23 1... \& \& FingerprintsVector;TopologicalAtomPairs:FunctionalClassAtomTypes:MinDi \& stance1:MaxDistance10;144;NumericalValues;IDsAndValuesString;Ar\-D1\-Ar \& Ar\-D1\-Ar.HBA Ar\-D1\-HBD Ar\-D1\-Hal Ar\-D1\-None Ar.HBA\-D1\-None HBA\-D1\-NI H \& BA\-D1\-None HBA.HBD\-D1\-NI HBA.HBD\-D1\-None HBD\-D1\-None NI\-D1\-None No...; \& 23 2 1 1 2 1 1 1 1 2 1 1 7 28 3 1 3 2 8 2 1 1 1 5 1 5 24 3 3 4 2 13 4 \& 1 1 4 1 5 22 4 4 3 1 19 1 1 1 1 1 2 2 3 1 1 8 25 4 5 2 3 1 26 1 4 1 ... \& \& FingerprintsVector;TopologicalAtomTorsions:AtomicInvariantsAtomTypes;3 \& 3;NumericalValues;IDsAndValuesString;C.X1.BO1.H3\-C.X3.BO3.H1\-C.X3.BO4\- \& C.X3.BO4 C.X1.BO1.H3\-C.X3.BO3.H1\-C.X3.BO4\-N.X3.BO3 C.X2.BO2.H2\-C.X2.BO \& 2.H2\-C.X3.BO3.H1\-C.X2.BO2.H2 C.X2.BO2.H2\-C.X2.BO2.H2\-C.X3.BO3.H1\-O...; \& 2 2 1 1 2 2 1 1 3 4 4 8 4 2 2 6 2 2 1 2 1 1 2 1 1 2 6 2 4 2 1 3 1 \& \& FingerprintsVector;TopologicalAtomTorsions:EStateAtomTypes;36;Numerica \& lValues;IDsAndValuesString;aaCH\-aaCH\-aaCH\-aaCH aaCH\-aaCH\-aaCH\-aasC aaC \& H\-aaCH\-aasC\-aaCH aaCH\-aaCH\-aasC\-aasC aaCH\-aaCH\-aasC\-sF aaCH\-aaCH\-aasC\- \& ssNH aaCH\-aasC\-aasC\-aasC aaCH\-aasC\-aasC\-aasN aaCH\-aasC\-ssNH\-dssC a...; \& 4 4 8 4 2 2 6 2 2 2 4 3 2 1 3 3 2 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 \& \& FingerprintsVector;TopologicalAtomTriplets:AtomicInvariantsAtomTypes:M \& inDistance1:MaxDistance10;3096;NumericalValues;IDsAndValuesString;C.X1 \& .BO1.H3\-D1\-C.X1.BO1.H3\-D1\-C.X3.BO3.H1\-D2 C.X1.BO1.H3\-D1\-C.X2.BO2.H2\-D1 \& 0\-C.X3.BO4\-D9 C.X1.BO1.H3\-D1\-C.X2.BO2.H2\-D3\-N.X3.BO3\-D4 C.X1.BO1.H3\-D1 \& \-C.X2.BO2.H2\-D4\-C.X2.BO2.H2\-D5 C.X1.BO1.H3\-D1\-C.X2.BO2.H2\-D6\-C.X3....; \& 1 2 2 2 2 2 2 2 8 8 4 8 4 4 2 2 2 2 4 2 2 2 4 2 2 2 2 1 2 2 4 4 4 2 2 \& 2 4 4 4 8 4 4 2 4 4 4 2 4 4 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 8... \& \& FingerprintsVector;TopologicalAtomTriplets:SYBYLAtomTypes:MinDistance1 \& :MaxDistance10;2332;NumericalValues;IDsAndValuesString;C.2\-D1\-C.2\-D9\-C \& .3\-D10 C.2\-D1\-C.2\-D9\-C.ar\-D10 C.2\-D1\-C.3\-D1\-C.3\-D2 C.2\-D1\-C.3\-D10\-C.3\- \& D9 C.2\-D1\-C.3\-D2\-C.3\-D3 C.2\-D1\-C.3\-D2\-C.ar\-D3 C.2\-D1\-C.3\-D3\-C.3\-D4 C.2 \& \-D1\-C.3\-D3\-N.ar\-D4 C.2\-D1\-C.3\-D3\-O.3\-D2 C.2\-D1\-C.3\-D4\-C.3\-D5 C.2\-D1\-C. \& 3\-D5\-C.3\-D6 C.2\-D1\-C.3\-D5\-O.3\-D4 C.2\-D1\-C.3\-D6\-C.3\-D7 C.2\-D1\-C.3\-D7... \& \& FingerprintsVector;TopologicalPharmacophoreAtomPairs:ArbitrarySize:Min \& Distance1:MaxDistance10;54;NumericalValues;IDsAndValuesString;H\-D1\-H H \& \-D1\-NI HBA\-D1\-NI HBD\-D1\-NI H\-D2\-H H\-D2\-HBA H\-D2\-HBD HBA\-D2\-HBA HBA\-D2\- \& HBD H\-D3\-H H\-D3\-HBA H\-D3\-HBD H\-D3\-NI HBA\-D3\-NI HBD\-D3\-NI H\-D4\-H H\-D4\-H \& BA H\-D4\-HBD HBA\-D4\-HBA HBA\-D4\-HBD HBD\-D4\-HBD H\-D5\-H H\-D5\-HBA H\-D5\-...; \& 18 1 2 1 22 12 8 1 2 18 6 3 1 1 1 22 13 6 5 7 2 28 9 5 1 1 1 36 16 10 \& 3 4 1 37 10 8 1 35 10 9 3 3 1 28 7 7 4 18 16 12 5 1 2 1 \& \& FingerprintsVector;TopologicalPharmacophoreAtomPairs:FixedSize:MinDist \& ance1:MaxDistance10;150;OrderedNumericalValues;ValuesString;18 0 0 1 0 \& 0 0 2 0 0 1 0 0 0 0 22 12 8 0 0 1 2 0 0 0 0 0 0 0 0 18 6 3 1 0 0 0 1 \& 0 0 1 0 0 0 0 22 13 6 0 0 5 7 0 0 2 0 0 0 0 0 28 9 5 1 0 0 0 1 0 0 1 0 \& 0 0 0 36 16 10 0 0 3 4 0 0 1 0 0 0 0 0 37 10 8 0 0 0 0 1 0 0 0 0 0 0 \& 0 35 10 9 0 0 3 3 0 0 1 0 0 0 0 0 28 7 7 4 0 0 0 0 0 0 0 0 0 0 0 18... \& \& FingerprintsVector;TopologicalPharmacophoreAtomTriplets:ArbitrarySize: \& MinDistance1:MaxDistance10;696;NumericalValues;IDsAndValuesString;Ar1\- \& Ar1\-Ar1 Ar1\-Ar1\-H1 Ar1\-Ar1\-HBA1 Ar1\-Ar1\-HBD1 Ar1\-H1\-H1 Ar1\-H1\-HBA1 Ar1 \& \-H1\-HBD1 Ar1\-HBA1\-HBD1 H1\-H1\-H1 H1\-H1\-HBA1 H1\-H1\-HBD1 H1\-HBA1\-HBA1 H1\- \& HBA1\-HBD1 H1\-HBA1\-NI1 H1\-HBD1\-NI1 HBA1\-HBA1\-NI1 HBA1\-HBD1\-NI1 Ar1\-...; \& 46 106 8 3 83 11 4 1 21 5 3 1 2 2 1 1 1 100 101 18 11 145 132 26 14 23 \& 28 3 3 5 4 61 45 10 4 16 20 7 5 1 3 4 5 3 1 1 1 1 5 4 2 1 2 2 2 1 1 1 \& 119 123 24 15 185 202 41 25 22 17 3 5 85 95 18 11 23 17 3 1 1 6 4 ... \& \& FingerprintsVector;TopologicalPharmacophoreAtomTriplets:FixedSize:MinD \& istance1:MaxDistance10;2692;OrderedNumericalValues;ValuesString;46 106 \& 8 3 0 0 83 11 4 0 0 0 1 0 0 0 0 0 0 0 0 21 5 3 0 0 1 2 2 0 0 1 0 0 0 \& 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 101 18 11 0 0 145 132 26 \& 14 0 0 23 28 3 3 0 0 5 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61 45 10 4 0 \& 0 16 20 7 5 1 0 3 4 5 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 5 ... .Ve .SH "OPTIONS" .IX Header "OPTIONS" .IP "\fB\-a, \-\-all\fR" 4 .IX Item "-a, --all" List all the available information. .IP "\fB\-\-AverageBitDensity\fR" 4 .IX Item "--AverageBitDensity" List average bit density of fingerprint bit-vector strings. .IP "\fB\-\-BitDensity\fR" 4 .IX Item "--BitDensity" List bit density of fingerprints bit-vector strings data in each row. .IP "\fB\-\-count\fR" 4 .IX Item "--count" List number of data entries containing fingerprints bit-vector or vector strings data. This is \fBdefault behavior\fR. .IP "\fB\-c, \-\-ColMode\fR \fIColNum | ColLabel\fR" 4 .IX Item "-c, --ColMode ColNum | ColLabel" Specify how columns are identified in \s-1CSV/TSV\s0 \fITextFile(s)\fR: using column number or column label. Possible values: \fIColNum or ColLabel\fR. Default value: \fIColNum\fR .IP "\fB\-d, \-\-detail\fR \fIInfoLevel\fR" 4 .IX Item "-d, --detail InfoLevel" Level of information to print about lines being ignored. Default: \fI1\fR. Possible values: \&\fI1, 2 or 3\fR. .IP "\fB\-\-DataCheck\fR" 4 .IX Item "--DataCheck" Validate fingerprints data specified using \fB\-\-FingerprintsCol\fR and list information about missing and invalid data. .IP "\fB\-e, \-\-empty\fR" 4 .IX Item "-e, --empty" List number of rows containing no fingerprints data. .IP "\fB\-\-FingerprintsCol\fR \fIcol number | col name\fR" 4 .IX Item "--FingerprintsCol col number | col name" This value is \fB\-c, \-\-colmode\fR specific. It corresponds to column in \s-1CSV/TSV\s0 \fITextFile(s)\fR containing fingerprints data. Possible values: \fIcol number or col label\fR. Default value: \fIfirst column containing the word Fingerprints in its column label\fR. .IP "\fB\-\-FingerprintsField\fR \fIFieldLabel\fR" 4 .IX Item "--FingerprintsField FieldLabel" Fingerprints field label to use during listing of fingerprints information for \fISDFile(s)\fR. Default value: \fIfirst data field label containing the word Fingerprints in its label\fR. .IP "\fB\-\-FingerprintsType\fR" 4 .IX Item "--FingerprintsType" List types of fingerprint strings: FingerprintsBitVector or FingerprintsVector. .IP "\fB\-\-FingerprintsDescription\fR" 4 .IX Item "--FingerprintsDescription" List types of fingerprints: PathLengthBits, PathLengthCount, MACCSKeyCount, ExtendedConnectivity and so on. .IP "\fB\-\-FingerprintsSize\fR" 4 .IX Item "--FingerprintsSize" List size of fingerprints. .IP "\fB\-\-FingerprintsBitStringFormat\fR" 4 .IX Item "--FingerprintsBitStringFormat" List format of fingerprint bit-vector strings: BinaryString or HexadecimalString. .IP "\fB\-\-FingerprintsBitOrder\fR" 4 .IX Item "--FingerprintsBitOrder" List order of bits data in fingerprint bit-vector bit strings: Ascending or Descending. .IP "\fB\-\-FingerprintsVectorValuesType\fR" 4 .IX Item "--FingerprintsVectorValuesType" List type of values in fingerprint vector strings: OrderedNumericalValues, NumericalValues or AlphaNumericalValues. .IP "\fB\-\-FingerprintsVectorValuesFormat\fR" 4 .IX Item "--FingerprintsVectorValuesFormat" List format of values in fingerprint vector strings: ValuesString, IDsAndValuesString, IDsAndValuesPairsString, ValuesAndIDsString or ValuesAndIDsPairsString. .IP "\fB\-h, \-\-help\fR" 4 .IX Item "-h, --help" Print this help message. .IP "\fB\-\-InDelim\fR \fIcomma | semicolon\fR" 4 .IX Item "--InDelim comma | semicolon" Input delimiter for \s-1CSV\s0 \fITextFile(s)\fR. Possible values: \fIcomma or semicolon\fR. Default value: \fIcomma\fR. For \s-1TSV\s0 files, this option is ignored and \fItab\fR is used as a delimiter. .IP "\fB\-\-NumOfOnBits\fR" 4 .IX Item "--NumOfOnBits" List number of on bits in fingerprints bit-vector strings data in each row. .IP "\fB\-\-NumOfNonZeroValues\fR" 4 .IX Item "--NumOfNonZeroValues" List number of non-zero values in fingerprints vector strings data in each row. .IP "\fB\-w, \-\-WorkingDir\fR \fIDirName\fR" 4 .IX Item "-w, --WorkingDir DirName" Location of working directory. Default: current directory. .SH "EXAMPLES" .IX Header "EXAMPLES" To count number of lines containing fingerprints bit-vector or vector strings data present in \s-1FP\s0 file, in a column name containing Fingerprint substring in text file, and in a data field with Fingerprint substring in its label, type: .PP .Vb 1 \& % InfoFingerprintsFiles.pl SampleFPBin.csv \& \& % InfoFingerprintsFiles.pl SampleFPBin.sdf SampleFPBin.fpf \& SampleFPBin.csv \& \& % InfoFingerprintsFiles.pl SampleFPHex.sdf SampleFPHex.fpf \& SampleFPHex.csv \& \& % InfoFingerprintsFiles.pl SampleFPcount.sdf SampleFPcount.fpf \& SampleFPcount.csv .Ve .PP To list all available information about fingerprints bit-vector or vector strings data present in \s-1FP\s0 file, in a column name containing Fingerprint substring in text file, and in a data field with Fingerprint substring in its label, type: .PP .Vb 2 \& % InfoFingerprintsFiles.pl \-a SampleFPHex.sdf SampleFPHex.fpf \& SampleFPHex.csv \& \& % InfoFingerprintsFiles.pl \-a SampleFPcount.sdf SampleFPcount.fpf \& SampleFPcount.csv .Ve .PP To list all available information about fingerprints bit-vector or vector strings data present in a column named Fingerprints in text file, type: .PP .Vb 2 \& % InfoFingerprintsFiles.pl \-a \-\-ColMode ColLabel \-\-FingerprintsCol \& Fingerprints SampleFPHex.sdf \& \& % InfoFingerprintsFiles.pl \-a \-\-ColMode ColLabel \-\-FingerprintsCol \& Fingerprints SampleFPcount.csv .Ve .PP To list all available information about fingerprints bit-vector or vector strings data present in a data field names Fingerprints in \s-1SD\s0 file, type: .PP .Vb 2 \& % InfoFingerprintsFiles.pl \-a \-\-FingerprintsField Fingerprints \& SampleFPHex.sdf \& \& % InfoFingerprintsFiles.pl \-a \-\-FingerprintsField Fingerprints \& SampleFPcount.sdf .Ve .PP To list bit density, average bit density, and number of on bits for fingerprints bit-vector strings data present in \s-1FP\s0 file, in a column name containing Fingerprint substring in text file, and in a data field with Fingerprint substring in its label, type: .PP .Vb 2 \& % InfoFingerprintsFiles.pl \-\-BitDensity \-\-AverageBitDensity \& \-\-NumOfOnBits SampleFPBin.csv SampleFPBin.sdf SampleFPBin.fpf .Ve .PP To list vector values type, format and number of non-zero values for fingerprints vector strings data present in \s-1FP\s0 file, in a column name containing Fingerprint substring in text file, and in a data field with Fingerprint substring in its label along with fingerprints type and description, type: .PP .Vb 4 \& % InfoFingerprintsFiles.pl \-\-FingerprintsType \-\-FingerprintsDescription \& \-\-FingerprintsVectorValuesType \-\-FingerprintsVectorValuesFormat \& \-\-NumOfNonZeroValues SampleFPcount.csv SampleFPcount.sdf \& SampleFPcount.fpf .Ve .SH "AUTHOR" .IX Header "AUTHOR" Manish Sud <msud@san.rr.com> .SH "SEE ALSO" .IX Header "SEE ALSO" SimilarityMatricesFingerprints.pl, SimilaritySearchingFingerprints.pl, AtomNeighborhoodsFingerprints.pl, AtomNeighborhoodsFingerprints.pl, ExtendedConnectivityFingerprints.pl, MACCSKeysFingerprints.pl, PathLengthFingerprints.pl, TopologicalAtomPairsFingerprints.pl, TopologicalAtomTorsionsFingerprints.pl, TopologicalPharmacophoreAtomPairsFingerprints.pl, TopologicalPharmacophoreAtomTripletsFingerprints.pl .SH "COPYRIGHT" .IX Header "COPYRIGHT" Copyright (C) 2015 Manish Sud. All rights reserved. .PP This file is part of MayaChemTools. .PP MayaChemTools is free software; you can redistribute it and/or modify it under the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version.