/// <summary>
/// Get Peptide/RNA FASTA form of molecule doing conversion if necessary
/// </summary>
/// <returns></returns>
public string GetFastaString()
{
string fasta = "", helm = "";
if (Lex.IsDefined(FastaString))
{
return(FastaString);
}
else if (Lex.IsDefined(HelmString))
{
fasta = HelmConverter.HelmToFastaString(HelmString);
}
else if (Lex.IsDefined(SequenceString))
{
helm = HelmConverter.SequenceToHelm(SequenceString);
if (Lex.IsDefined(helm))
{
HelmString = helm;
fasta = HelmConverter.HelmToFastaString(helm);
}
}
FastaString = fasta;
return(FastaString);
}
/// <summary>
/// Get HELM form of molecule doing conversion if necessary
/// </summary>
public string GetHelmString()
{
string helm = "", molfile = "";
if (Lex.IsDefined(HelmString))
{
return(HelmString);
}
if (Lex.IsDefined(SequenceString))
{
helm = HelmConverter.SequenceToHelm(SequenceString);
}
else if (Lex.IsDefined(FastaString))
{
helm = HelmConverter.FastaToHelm(FastaString);
}
else
{
molfile = GetMolfileString();
if (Lex.IsDefined(molfile))
{
MolfileString = molfile;
helm = HelmConverter.MolfileToHelm(molfile);
}
}
HelmString = helm; // save in case needed later
return(HelmString);
}
/// <summary>
/// Get Peptide/RNA sequence form of molecule doing conversion if necessary
/// </summary>
/// <returns></returns>
public string GetSequenceString()
{
string seq = "", helm = "";
if (Lex.IsDefined(SequenceString))
{
return(SequenceString);
}
if (Lex.IsDefined(HelmString))
{
seq = HelmConverter.HelmToAnalogSequence(HelmString);
}
else if (Lex.IsDefined(FastaString))
{
helm = HelmConverter.FastaToHelm(FastaString);
if (Lex.IsDefined(helm))
{
HelmString = helm;
seq = HelmConverter.HelmToAnalogSequence(HelmString);
}
}
SequenceString = seq;
return(SequenceString);
}
/// <summary>
/// Get molfile form of molecule doing a conversion from another format as necessary
/// </summary>
/// <returns></returns>
public string GetMolfileString()
{
string molfile = "", helm = "";
if (Lex.IsDefined(MolfileString))
{
return(MolfileString);
}
else if (Lex.IsDefined(ChimeString))
{
molfile = ChimeStringToMolfileString(ChimeString);
}
else if (Lex.IsDefined(SmilesString))
{
molfile = CdkMol.SmilesStringToMolfileString(SmilesString);
}
else if (Lex.IsDefined(InchiString))
{
molfile = CdkMol.InChIStringToMolfileString(PrimaryValue.ToString());
}
else if (Lex.IsDefined(HelmString))
{
molfile = HelmConverter.HelmToMolfile(this, HelmString);
}
else if (Lex.IsDefined(SequenceString))
{
helm = HelmConverter.SequenceToHelm(SequenceString);
HelmString = helm;
if (Lex.IsDefined(helm))
{
molfile = HelmConverter.HelmToMolfile(this, HelmString);
}
}
else if (Lex.IsDefined(FastaString))
{
helm = HelmConverter.FastaToHelm(FastaString);
HelmString = helm;
if (Lex.IsDefined(helm))
{
molfile = HelmConverter.HelmToMolfile(this, HelmString);
}
}
else
{
molfile = "";
}
MolfileString = molfile; // save for later possible reuse
return(MolfileString);
}
