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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/modules/man3/TopologicalAtomTorsionsFingerprints.3 Wed Jan 20 09:23:18 2016 -0500 @@ -0,0 +1,477 @@ +.\" 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. 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Always turn off hyphenation; it makes +.\" way too many mistakes in technical documents. +.if n .ad l +.nh +.SH "NAME" +TopologicalAtomTorsionsFingerprints +.SH "SYNOPSIS" +.IX Header "SYNOPSIS" +use Fingerprints::TopologicalAtomTorsionsFingerprints; +.PP +use Fingerprints::TopologicalAtomTorsionsFingerprints qw(:all); +.SH "DESCRIPTION" +.IX Header "DESCRIPTION" +\&\fBTopologicalAtomTorsionsFingerprints\fR class provides the following methods: +.PP +new, GenerateFingerprints, GetAtomTorsionsIDs, GetDescription, +SetAtomIdentifierType, SetAtomicInvariantsToUse, SetFunctionalClassesToUse, +StringifyTopologicalAtomTorsionsFingerprints +.PP +\&\fBTopologicalAtomTorsionsFingerprints\fR is derived from \fBFingerprints\fR class which in turn +is derived from \fBObjectProperty\fR base class that provides methods not explicitly defined +in \fBTopologicalAtomTorsionsFingerprints\fR, \fBFingerprints\fR or \fBObjectProperty\fR classes using Perl's +\&\s-1AUTOLOAD\s0 functionality. These methods are generated on-the-fly for a specified object property: +.PP +.Vb 3 +\& Set<PropertyName>(<PropertyValue>); +\& $PropertyValue = Get<PropertyName>(); +\& Delete<PropertyName>(); +.Ve +.PP +The current release of MayaChemTools supports generation of \fBTopologicalAtomTorsionsFingerprints\fR +corresponding to following \fBAtomtomIdentifierTypes\fR: +.PP +.Vb 3 +\& AtomicInvariantsAtomTypes, DREIDINGAtomTypes, EStateAtomTypes, +\& FunctionalClassAtomTypes, MMFF94AtomTypes, SLogPAtomTypes, +\& SYBYLAtomTypes, TPSAAtomTypes, UFFAtomTypes +.Ve +.PP +Based on the values specified for \fBAtomIdentifierType\fR along with other specified +parameters such as \fBAtomicInvariantsToUse\fR and \fBFunctionalClassesToUse\fR, initial +atom types are assigned to all non-hydrogen in a molecule. All unique atom torsions +are identified and an atom torsion identifier is generated; the format of atom torsion identifier is: +.PP +.Vb 1 +\& <AtomType1>\-<AtomType2>\-<AtomType3>\-<AtomType4> +\& +\& AtomType1, AtomType2, AtomType3, AtomTyp4: Assigned atom types +\& +\& where AtomType1 <= AtomType2 <= AtomType3 <= AtomType4 +.Ve +.PP +The atom torsion identifiers for all unique atom torsions corresponding to non-hydrogen atoms constitute +topological atom torsions fingerprints of the molecule. +.PP +The current release of MayaChemTools generates the following types of topological atom torsions +fingerprints vector strings: +.PP +.Vb 5 +\& 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:AtomicInvariantsAtomTypes;3 +\& 3;NumericalValues;IDsAndValuesPairsString;C.X1.BO1.H3\-C.X3.BO3.H1\-C.X3 +\& .BO4\-C.X3.BO4 2 C.X1.BO1.H3\-C.X3.BO3.H1\-C.X3.BO4\-N.X3.BO3 2 C.X2.BO2.H +\& 2\-C.X2.BO2.H2\-C.X3.BO3.H1\-C.X2.BO2.H2 1 C.X2.BO2.H2\-C.X2.BO2.H2\-C.X3.B +\& O3.H1\-O.X1.BO1.H1 1 C.X2.BO2.H2\-C.X2.BO2.H2\-N.X3.BO3\-C.X3.BO4 2 C.X2.B +\& O2.H2\-C.X3.BO3.H1\-C.X2.BO2.H2\-C.X3.BO3.H1 2 C.X2.BO2.H2\-C.X3.BO3.H1... +\& +\& FingerprintsVector;TopologicalAtomTorsions:DREIDINGAtomTypes;27;Numeri +\& calValues;IDsAndValuesString;C_2\-C_3\-C_3\-C_3 C_2\-C_3\-C_3\-O_3 C_2\-C_R\-C +\& _R\-C_3 C_2\-C_R\-C_R\-C_R C_2\-C_R\-C_R\-N_R C_2\-N_3\-C_R\-C_R C_3\-C_3\-C_2\-O_2 +\& C_3\-C_3\-C_2\-O_3 C_3\-C_3\-C_3\-C_3 C_3\-C_3\-C_3\-N_R C_3\-C_3\-C_3\-O_3 C_...; +\& 1 1 1 2 1 2 1 1 3 1 3 2 2 2 1 1 1 3 1 2 2 32 2 2 5 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;TopologicalAtomTorsions:FunctionalClassAtomTypes;26 +\& ;NumericalValues;IDsAndValuesString;Ar\-Ar\-Ar\-Ar Ar\-Ar\-Ar\-Ar.HBA Ar\-Ar\- +\& Ar\-HBD Ar\-Ar\-Ar\-Hal Ar\-Ar\-Ar\-None Ar\-Ar\-Ar.HBA\-Ar Ar\-Ar\-Ar.HBA\-None Ar +\& \-Ar\-HBD\-None Ar\-Ar\-None\-HBA Ar\-Ar\-None\-HBD Ar\-Ar\-None\-None Ar\-Ar.H...; +\& 32 5 2 2 3 3 3 2 2 2 2 1 2 1 1 1 2 1 1 1 1 3 1 1 1 3 +\& +\& FingerprintsVector;TopologicalAtomTorsions:MMFF94AtomTypes;43;Numerica +\& lValues;IDsAndValuesString;C5A\-C5B\-C5B\-C5A C5A\-C5B\-C5B\-C=ON C5A\-C5B\-C5 +\& B\-CB C5A\-C5B\-C=ON\-NC=O C5A\-C5B\-C=ON\-O=CN C5A\-C5B\-CB\-CB C5A\-CB\-CB\-CB C5 +\& A\-N5\-C5A\-C5B C5A\-N5\-C5A\-CB C5A\-N5\-C5A\-CR C5A\-N5\-CR\-CR C5B\-C5A\-CB\-C...; +\& 1 1 1 1 1 2 2 2 1 1 2 2 2 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 18 2 2 1 1 +\& 1 1 2 1 1 3 1 3 +\& +\& FingerprintsVector;TopologicalAtomTorsions:SLogPAtomTypes;49;Numerical +\& Values;IDsAndValuesPairsString;C1\-C10\-N11\-C20 1 C1\-C10\-N11\-C21 1 C1\-C1 +\& 1\-C21\-C21 2 C1\-C11\-C21\-N11 2 C1\-CS\-C1\-C10 1 C1\-CS\-C1\-C5 1 C1\-CS\-C1\-CS +\& 2 C10\-C1\-CS\-O2 1 C10\-N11\-C20\-C20 2 C10\-N11\-C21\-C11 1 C10\-N11\-C21\-C21 1 +\& C11\-C21\-C21\-C20 1 C11\-C21\-C21\-C5 1 C11\-C21\-N11\-C20 1 C14\-C18\-C18\-C20 +\& 2 C18\-C14\-C18\-C18 2 C18\-C18\-C14\-F 2 C18\-C18\-C18\-C18 4 C18\-C18\-C18\-C... +\& +\& FingerprintsVector;TopologicalAtomTorsions:SYBYLAtomTypes;26;Numerical +\& Values;IDsAndValuesPairsString;C.2\-C.3\-C.3\-C.3 1 C.2\-C.3\-C.3\-O.3 1 C.2 +\& \-C.ar\-C.ar\-C.3 1 C.2\-C.ar\-C.ar\-C.ar 2 C.2\-C.ar\-C.ar\-N.ar 1 C.2\-N.am\-C. +\& ar\-C.ar 2 C.3\-C.3\-C.2\-O.co2 2 C.3\-C.3\-C.3\-C.3 3 C.3\-C.3\-C.3\-N.ar 1 C.3 +\& \-C.3\-C.3\-O.3 3 C.3\-C.3\-C.ar\-C.ar 2 C.3\-C.3\-C.ar\-N.ar 2 C.3\-C.3\-N.ar\-C. +\& ar 2 C.3\-C.ar\-C.ar\-C.ar 1 C.3\-C.ar\-N.ar\-C.3 1 C.3\-C.ar\-N.ar\-C.ar 1 ... +\& +\& FingerprintsVector;TopologicalAtomTorsions:TPSAAtomTypes;8;NumericalVa +\& lues;IDsAndValuesPairsString;N21\-None\-None\-None 9 N7\-None\-None\-None 4 +\& None\-N21\-None\-None 10 None\-N7\-None\-None 3 None\-N7\-None\-O3 1 None\-None\- +\& None\-None 44 None\-None\-None\-O3 3 None\-None\-None\-O4 5 +\& +\& FingerprintsVector;TopologicalAtomTorsions:UFFAtomTypes;27;NumericalVa +\& lues;IDsAndValuesPairsString;C_2\-C_3\-C_3\-C_3 1 C_2\-C_3\-C_3\-O_3 1 C_2\-C +\& _R\-C_R\-C_3 1 C_2\-C_R\-C_R\-C_R 2 C_2\-C_R\-C_R\-N_R 1 C_2\-N_3\-C_R\-C_R 2 C_3 +\& \-C_3\-C_2\-O_2 1 C_3\-C_3\-C_2\-O_3 1 C_3\-C_3\-C_3\-C_3 3 C_3\-C_3\-C_3\-N_R 1 C +\& _3\-C_3\-C_3\-O_3 3 C_3\-C_3\-C_R\-C_R 2 C_3\-C_3\-C_R\-N_R 2 C_3\-C_3\-N_R\-C_R 2 +\& C_3\-C_R\-C_R\-C_R 1 C_3\-C_R\-N_R\-C_3 1 C_3\-C_R\-N_R\-C_R 1 C_3\-N_R\-C_R\-... +.Ve +.SS "\s-1METHODS\s0" +.IX Subsection "METHODS" +.IP "\fBnew\fR" 4 +.IX Item "new" +.Vb 2 +\& $NewTopologicalAtomTorsionsFingerprints = new TopologicalAtomTorsionsFingerprints( +\& %NamesAndValues); +.Ve +.Sp +Using specified \fITopologicalAtomTorsionsFingerprints\fR property names and values hash, \fBnew\fR +method creates a new object and returns a reference to newly created \fBTopologicalAtomTorsionsFingerprints\fR +object. By default, the following properties are initialized: +.Sp +.Vb 5 +\& Molecule = \*(Aq\*(Aq +\& Type = \*(AqTopologicalAtomTorsions\*(Aq +\& AtomIdentifierType = \*(Aq\*(Aq +\& AtomicInvariantsToUse = [\*(AqAS\*(Aq, \*(AqX\*(Aq, \*(AqBO\*(Aq, \*(AqH\*(Aq, \*(AqFC\*(Aq] +\& FunctionalClassesToUse = [\*(AqHBD\*(Aq, \*(AqHBA\*(Aq, \*(AqPI\*(Aq, \*(AqNI\*(Aq, \*(AqAr\*(Aq, \*(AqHal\*(Aq] +.Ve +.Sp +Examples: +.Sp +.Vb 4 +\& $TopologicalAtomTorsionsFingerprints = new TopologicalAtomTorsionsFingerprints( +\& \*(AqMolecule\*(Aq => $Molecule, +\& \*(AqAtomIdentifierType\*(Aq => +\& \*(AqAtomicInvariantsAtomTypes\*(Aq); +\& +\& $TopologicalAtomTorsionsFingerprints = new TopologicalAtomTorsionsFingerprints( +\& \*(AqMolecule\*(Aq => $Molecule, +\& \*(AqAtomIdentifierType\*(Aq => +\& \*(AqAtomicInvariantsAtomTypes\*(Aq, +\& \*(AqAtomicInvariantsToUse\*(Aq => +\& [\*(AqAS\*(Aq, \*(AqX\*(Aq, \*(AqBO\*(Aq, \*(AqH\*(Aq, \*(AqFC\*(Aq] ); +\& +\& $TopologicalAtomTorsionsFingerprints = new TopologicalAtomTorsionsFingerprints( +\& \*(AqMolecule\*(Aq => $Molecule, +\& \*(AqAtomIdentifierType\*(Aq => +\& \*(AqDREIDINGAtomTypes\*(Aq); +\& +\& $TopologicalAtomTorsionsFingerprints = new TopologicalAtomTorsionsFingerprints( +\& \*(AqMolecule\*(Aq => $Molecule, +\& \*(AqAtomIdentifierType\*(Aq => +\& \*(AqSYBYLAtomTypes\*(Aq); +\& +\& $TopologicalAtomTorsionsFingerprints = new TopologicalAtomTorsionsFingerprints( +\& \*(AqMolecule\*(Aq => $Molecule, +\& \*(AqAtomIdentifierType\*(Aq => +\& \*(AqSLogPAtomTypes\*(Aq); +\& +\& $TopologicalAtomTorsionsFingerprints = new TopologicalAtomTorsionsFingerprints( +\& \*(AqMolecule\*(Aq => $Molecule, +\& \*(AqAtomIdentifierType\*(Aq => +\& \*(AqFunctionalClassAtomTypes\*(Aq, +\& \*(AqFunctionalClassesToUse\*(Aq => +\& [\*(AqHBD\*(Aq, \*(AqHBA\*(Aq, \*(AqPI\*(Aq, \*(AqNI\*(Aq, \*(AqAr\*(Aq, \*(AqHal\*(Aq] ); +\& +\& +\& $TopologicalAtomTorsionsFingerprints\->GenerateFingerprints(); +\& print "$TopologicalAtomTorsionsFingerprints\en"; +.Ve +.IP "\fBGetDescription\fR" 4 +.IX Item "GetDescription" +.Vb 1 +\& $Description = $TopologicalAtomTorsionsFingerprints\->GetDescription(); +.Ve +.Sp +Returns a string containing description of topological atom torsions fingerprints. +.IP "\fBGenerateFingerprints\fR" 4 +.IX Item "GenerateFingerprints" +.Vb 1 +\& $TopologicalAtomTorsionsFingerprints\->GenerateFingerprints(); +.Ve +.Sp +Generates topological atom torsions fingerprints and returns \fITopologicalAtomTorsionsFingerprints\fR. +.IP "\fBGetAtomTorsionsIDs\fR" 4 +.IX Item "GetAtomTorsionsIDs" +.Vb 2 +\& $AtomPairIDsRef = $TopologicalAtomTorsionsFingerprints\->GetAtomTorsionsIDs(); +\& @AtomPairIDs = $TopologicalAtomTorsionsFingerprints\->GetAtomTorsionsIDs(); +.Ve +.Sp +Returns atom torsion IDs corresponding to atom torsion count values in topological atom torsions +fingerprints vector as an array or reference to an array. +.IP "\fBSetAtomIdentifierType\fR" 4 +.IX Item "SetAtomIdentifierType" +.Vb 1 +\& $TopologicalAtomTorsionsFingerprints\->SetAtomIdentifierType($IdentifierType); +.Ve +.Sp +Sets atom \fIIdentifierType\fR to use during atom torsions fingerprints generation and +returns \fITopologicalAtomTorsionsFingerprints\fR. +.Sp +Possible values: \fIAtomicInvariantsAtomTypes, DREIDINGAtomTypes, EStateAtomTypes, +FunctionalClassAtomTypes, MMFF94AtomTypes, SLogPAtomTypes, SYBYLAtomTypes, +TPSAAtomTypes, UFFAtomTypes\fR. +.IP "\fBSetAtomicInvariantsToUse\fR" 4 +.IX Item "SetAtomicInvariantsToUse" +.Vb 2 +\& $TopologicalAtomTorsionsFingerprints\->SetAtomicInvariantsToUse($ValuesRef); +\& $TopologicalAtomTorsionsFingerprints\->SetAtomicInvariantsToUse(@Values); +.Ve +.Sp +Sets atomic invariants to use during \fIAtomicInvariantsAtomTypes\fR value of \fIAtomIdentifierType\fR +for topological atom torsions fingerprints generation and returns \fITopologicalAtomTorsionsFingerprints\fR. +.Sp +Possible values for atomic invariants are: \fI\s-1AS\s0, X, \s-1BO\s0, \s-1LBO\s0, \s-1SB\s0, \s-1DB\s0, \s-1TB\s0, +H, Ar, \s-1RA\s0, \s-1FC\s0, \s-1MN\s0, \s-1SM\s0\fR. Default value: \fI\s-1AS\s0,X,BO,H,FC\fR. +.Sp +The atomic invariants abbreviations correspond to: +.Sp +.Vb 1 +\& AS = Atom symbol corresponding to element symbol +\& +\& X<n> = Number of non\-hydrogen atom neighbors or heavy atoms +\& BO<n> = Sum of bond orders to non\-hydrogen atom neighbors or heavy atoms +\& LBO<n> = Largest bond order of non\-hydrogen atom neighbors or heavy atoms +\& SB<n> = Number of single bonds to non\-hydrogen atom neighbors or heavy atoms +\& DB<n> = Number of double bonds to non\-hydrogen atom neighbors or heavy atoms +\& TB<n> = Number of triple bonds to non\-hydrogen atom neighbors or heavy atoms +\& H<n> = Number of implicit and explicit hydrogens for atom +\& Ar = Aromatic annotation indicating whether atom is aromatic +\& RA = Ring atom annotation indicating whether atom is a ring +\& FC<+n/\-n> = Formal charge assigned to atom +\& MN<n> = Mass number indicating isotope other than most abundant isotope +\& SM<n> = Spin multiplicity of atom. Possible values: 1 (singlet), 2 (doublet) or +\& 3 (triplet) +.Ve +.Sp +Atom type generated by AtomTypes::AtomicInvariantsAtomTypes class corresponds to: +.Sp +.Vb 1 +\& AS.X<n>.BO<n>.LBO<n>.<SB><n>.<DB><n>.<TB><n>.H<n>.Ar.RA.FC<+n/\-n>.MN<n>.SM<n> +.Ve +.Sp +Except for \s-1AS\s0 which is a required atomic invariant in atom types, all other atomic invariants are +optional. Atom type specification doesn't include atomic invariants with zero or undefined values. +.Sp +In addition to usage of abbreviations for specifying atomic invariants, the following descriptive words +are also allowed: +.Sp +.Vb 12 +\& X : NumOfNonHydrogenAtomNeighbors or NumOfHeavyAtomNeighbors +\& BO : SumOfBondOrdersToNonHydrogenAtoms or SumOfBondOrdersToHeavyAtoms +\& LBO : LargestBondOrderToNonHydrogenAtoms or LargestBondOrderToHeavyAtoms +\& SB : NumOfSingleBondsToNonHydrogenAtoms or NumOfSingleBondsToHeavyAtoms +\& DB : NumOfDoubleBondsToNonHydrogenAtoms or NumOfDoubleBondsToHeavyAtoms +\& TB : NumOfTripleBondsToNonHydrogenAtoms or NumOfTripleBondsToHeavyAtoms +\& H : NumOfImplicitAndExplicitHydrogens +\& Ar : Aromatic +\& RA : RingAtom +\& FC : FormalCharge +\& MN : MassNumber +\& SM : SpinMultiplicity +.Ve +.Sp +\&\fIAtomTypes::AtomicInvariantsAtomTypes\fR module is used to assign atomic invariant +atom types. +.IP "\fBSetFunctionalClassesToUse\fR" 4 +.IX Item "SetFunctionalClassesToUse" +.Vb 2 +\& $TopologicalTorsionsFingerprints\->SetFunctionalClassesToUse($ValuesRef); +\& $TopologicalTorsionsFingerprints\->SetFunctionalClassesToUse(@Values); +.Ve +.Sp +Sets functional classes invariants to use during \fIFunctionalClassAtomTypes\fR value of \fIAtomIdentifierType\fR +for topological atom torsions fingerprints generation and returns \fITopologicalAtomTorsionsFingerprints\fR. +.Sp +Possible values for atom functional classes are: \fIAr, \s-1CA\s0, H, \s-1HBA\s0, \s-1HBD\s0, Hal, \s-1NI\s0, \s-1PI\s0, \s-1RA\s0\fR. +Default value [ Ref 24 ]: \fI\s-1HBD\s0,HBA,PI,NI,Ar,Hal\fR. +.Sp +The functional class abbreviations correspond to: +.Sp +.Vb 9 +\& HBD: HydrogenBondDonor +\& HBA: HydrogenBondAcceptor +\& PI : PositivelyIonizable +\& NI : NegativelyIonizable +\& Ar : Aromatic +\& Hal : Halogen +\& H : Hydrophobic +\& RA : RingAtom +\& CA : ChainAtom +\& +\& Functional class atom type specification for an atom corresponds to: +\& +\& Ar.CA.H.HBA.HBD.Hal.NI.PI.RA or None +.Ve +.Sp +\&\fIAtomTypes::FunctionalClassAtomTypes\fR module is used to assign functional class atom +types. It uses following definitions [ Ref 60\-61, Ref 65\-66 ]: +.Sp +.Vb 4 +\& HydrogenBondDonor: NH, NH2, OH +\& HydrogenBondAcceptor: N[!H], O +\& PositivelyIonizable: +, NH2 +\& NegativelyIonizable: \-, C(=O)OH, S(=O)OH, P(=O)OH +.Ve +.IP "\fBStringifyTopologicalAtomTorsionsFingerprints\fR" 4 +.IX Item "StringifyTopologicalAtomTorsionsFingerprints" +.Vb 2 +\& $String = $TopologicalAtomTorsionsFingerprints\-> +\& StringifyTopologicalAtomTorsionsFingerprints(); +.Ve +.Sp +Returns a string containing information about \fITopologicalAtomTorsionsFingerprints\fR object. +.SH "AUTHOR" +.IX Header "AUTHOR" +Manish Sud <msud@san.rr.com> +.SH "SEE ALSO" +.IX Header "SEE ALSO" +Fingerprints.pm, FingerprintsStringUtil.pm, AtomNeighborhoodsFingerprints.pm, +AtomTypesFingerprints.pm, EStateIndiciesFingerprints.pm, ExtendedConnectivityFingerprints.pm, +MACCSKeys.pm, PathLengthFingerprints.pm, TopologicalAtomPairsFingerprints.pm, +TopologicalAtomTripletsFingerprints.pm, TopologicalPharmacophoreAtomPairsFingerprints.pm, +TopologicalPharmacophoreAtomTripletsFingerprints.pm +.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.