public void TestMultipleDataFields()
{
var filename = "NCDK.Data.MDL.bug1587283.mol";
var ins = ResourceLoader.GetAsStream(filename);
var reader = new MDLV2000Reader(ins);
IChemFile fileContents = (IChemFile)reader.Read(builder.NewChemFile());
reader.Close();
Assert.AreEqual(1, fileContents.Count);
IChemSequence sequence = fileContents[0];
Assert.IsNotNull(sequence);
Assert.AreEqual(1, sequence.Count);
var model = sequence[0];
Assert.IsNotNull(model);
var som = model.MoleculeSet;
Assert.IsNotNull(som);
Assert.AreEqual(1, som.Count);
IAtomContainer m = som[0];
Assert.IsNotNull(m);
Assert.AreEqual("B02", m.GetProperty <string>("id_no"));
Assert.AreEqual("2-2", m.GetProperty <string>("eductkey"));
Assert.AreEqual("1", m.GetProperty <string>("Step"));
Assert.AreEqual("2", m.GetProperty <string>("Pos"));
Assert.AreEqual("B02", m.GetProperty <string>("Tag"));
}
public void TestDataFromSDFReading()
{
var filename = "NCDK.Data.MDL.test.sdf"; // a multi molecule SDF file
var ins = ResourceLoader.GetAsStream(filename);
var reader = new MDLV2000Reader(ins);
var fileContents = reader.Read(builder.NewChemFile());
reader.Close();
Assert.AreEqual(1, fileContents.Count);
var sequence = fileContents[0];
Assert.IsNotNull(sequence);
Assert.AreEqual(9, sequence.Count);
var model = sequence[0];
Assert.IsNotNull(model);
var som = model.MoleculeSet;
Assert.IsNotNull(som);
Assert.AreEqual(1, som.Count);
IAtomContainer m = som[0];
Assert.IsNotNull(m);
Assert.AreEqual("1", m.GetProperty <string>("E_NSC"));
Assert.AreEqual("553-97-9", m.GetProperty <string>("E_CAS"));
}
private static void CalcHomoLumo(IAtomContainer mol)
{
var eigenProp = mol.GetProperty <string>(eigenvalues);
if (eigenProp == null)
{
return;
}
//mol.GetProperties().Remove(eigenvalues);
var filledLevelsProp = mol.GetProperty <string>(filledLevels);
//mol.GetProperties().Remove(filledLevels);
if (filledLevelsProp == null)
{
return;
}
int nFilledLevels = 0;
try
{
nFilledLevels = int.Parse(filledLevelsProp, NumberFormatInfo.InvariantInfo);
}
catch (FormatException)
{
return;
}
var eigenVals = Strings.Tokenize(eigenProp);
int levelCounter = 0;
foreach (var eigenVal in eigenVals)
{
if (string.IsNullOrWhiteSpace(eigenVal))
{
continue;
}
else
{
try
{
// check if the value is an proper double:
double.Parse(eigenVal, NumberFormatInfo.InvariantInfo);
levelCounter++;
if (levelCounter == nFilledLevels)
{
mol.SetProperty("EHOMO", eigenVal);
}
else if (levelCounter == (nFilledLevels + 1))
{
mol.SetProperty("ELUMO", eigenVal);
}
}
catch (FormatException)
{
return;
}
}
}
}
/// <summary>
/// Assign the partial charges, all existing charges are cleared.
/// Atom types must be assigned first.
/// </summary>
/// <param name="mol">molecule</param>
/// <returns>charges were assigned</returns>
/// <seealso cref="PartialCharges(IAtomContainer)"/>
/// <seealso cref="AssignAtomTypes(IAtomContainer)"/>
public virtual bool PartialCharges(IAtomContainer mol)
{
var adjList = mol.GetProperty <int[][]>(MMFF_ADJLIST_CACHE);
var edgeMap = mol.GetProperty <EdgeToBondMap>(MMFF_EDGEMAP_CACHE);
if (adjList == null || edgeMap == null)
{
throw new ArgumentException("Invoke assignAtomTypes first.");
}
EffectiveCharges(mol);
for (int v = 0; v < mol.Atoms.Count; v++)
{
var atom = mol.Atoms[v];
var symbType = atom.AtomTypeName;
int thisType = mmffParamSet.IntType(symbType);
// unknown
if (thisType == 0)
{
continue;
}
double pbci = (double)mmffParamSet.GetPartialBondChargeIncrement(thisType);
foreach (var w in adjList[v])
{
int otherType = mmffParamSet.IntType(mol.Atoms[w].AtomTypeName);
// unknown
if (otherType == 0)
{
continue;
}
var bond = edgeMap[v, w];
int bondCls = mmffParamSet.GetBondCls(thisType, otherType, bond.Order.Numeric(), bond.GetProperty(MMFF_AROM, false));
var bci = mmffParamSet.GetBondChargeIncrement(bondCls, thisType, otherType);
if (bci != null)
{
atom.Charge = atom.Charge.Value - (double)bci;
}
else
{
// empirical BCI
atom.Charge = atom.Charge + (pbci - (double)mmffParamSet.GetPartialBondChargeIncrement(otherType));
}
}
}
return(true);
}
/// <summary>
/// Assign the effective formal charges used by MMFF in calculating the
/// final partial charge values. Atom types must be assigned first. All
/// existing charges are cleared.
/// </summary>
/// <param name="mol">molecule</param>
/// <returns>charges were assigned</returns>
/// <seealso cref="PartialCharges(IAtomContainer)"/>
/// <seealso cref="AssignAtomTypes(IAtomContainer)"/>
public virtual bool EffectiveCharges(IAtomContainer mol)
{
var adjList = mol.GetProperty <int[][]>(MMFF_ADJLIST_CACHE);
var edgeMap = mol.GetProperty <EdgeToBondMap>(MMFF_EDGEMAP_CACHE);
if (adjList == null || edgeMap == null)
{
throw new ArgumentException("Invoke assignAtomTypes first.");
}
PrimaryCharges(mol, adjList, edgeMap);
EffectiveCharges(mol, adjList);
return(true);
}
public void TestMultipleEntryFields()
{
var filename = "NCDK.Data.MDL.test.sdf";
var ins = ResourceLoader.GetAsStream(filename);
using (var reader = new EnumerableSDFReader(ins, CDK.Builder))
{
var tor = reader.GetEnumerator();
tor.MoveNext();
IAtomContainer m = (IAtomContainer)tor.Current;
Assert.AreEqual("553-97-9", m.GetProperty <string>("E_CAS"));
tor.MoveNext();
m = tor.Current;
Assert.AreEqual("120-78-5", m.GetProperty <string>("E_CAS"));
}
}
internal void DetermineFilters(IAtomContainer query)
{
hasStereo = query.StereoElements.Any();
hasComponentGrouping = query.GetProperty <int[]>(ComponentFilter.Key) != null;
foreach (var atom in query.Atoms)
{
var compId = atom.GetProperty <int?>(CDKPropertyName.ReactionGroup);
var mapIdx = atom.GetProperty <int?>(CDKPropertyName.AtomAtomMapping);
if (mapIdx != null && mapIdx != 0)
{
hasReactionMap = true;
}
if (compId != null && compId != 0)
{
hasComponentGrouping = true;
}
if (atom is IQueryAtom)
{
hasQueryStereo = true;
}
if (hasReactionMap && hasComponentGrouping && hasQueryStereo)
{
break;
}
}
}
public void TestEmptyEntryIteratingReader()
{
var filename = "NCDK.Data.MDL.emptyStructures.sdf";
Trace.TraceInformation("Testing: " + filename);
var ins = ResourceLoader.GetAsStream(filename);
EnumerableSDFReader reader = new EnumerableSDFReader(ins, CDK.Builder);
int molCount = 0;
foreach (var obj in reader)
{
Assert.IsNotNull(obj);
Assert.IsTrue(obj is IAtomContainer);
molCount++;
if (molCount == 2)
{
IAtomContainer mol = (IAtomContainer)obj;
string s = mol.GetProperty <string>("Species");
Assert.AreEqual("rat", s);
}
}
Assert.AreEqual(2, molCount);
reader.Close();
}
public void TestSDFFile6()
{
var filename = "NCDK.Data.MDL.test6.sdf"; // a multi molecule SDF file
var ins = ResourceLoader.GetAsStream(filename);
var reader = new MDLV2000Reader(ins);
var fileContents = reader.Read(builder.NewChemFile());
reader.Close();
Assert.AreEqual(1, fileContents.Count);
var sequence = fileContents[0];
Assert.IsNotNull(sequence);
Assert.AreEqual(3, sequence.Count);
for (int i = 0; i < sequence.Count; i++)
{
Assert.IsNotNull(sequence[i]);
}
var model = sequence[0];
Assert.IsNotNull(model);
var som = model.MoleculeSet;
Assert.IsNotNull(som);
Assert.AreEqual(1, som.Count);
IAtomContainer m = som[0];
Assert.IsNotNull(m);
Assert.AreEqual("ola11", m.GetProperty <string>("STRUCTURE ID"));
}
public void TestDescriptorValue()
{
IAtomContainer molecule = TestMoleculeFactory.MakeBenzene();
string[] propertyName = { "testKey1", "testKey2" };
string[] propertyValue = { "testValue1", "testValue2" };
for (int i = 0; i < propertyName.Length; i++)
{
molecule.SetProperty(propertyName[i], propertyValue[i]);
}
IAtomContainer roundTrippedMol = CMLRoundTripTool.RoundTripMolecule(convertor, molecule);
for (int i = 0; i < propertyName.Length; i++)
{
Assert.IsNotNull(roundTrippedMol.GetProperty <string>(propertyName[i]));
Assert.AreEqual(propertyValue[i], roundTrippedMol.GetProperty <string>(propertyName[i]));
}
}
public void TestReadDataItems()
{
var filename = "NCDK.Data.MDL.test.sdf";
Trace.TraceInformation("Testing: " + filename);
var ins = ResourceLoader.GetAsStream(filename);
EnumerableSDFReader reader = new EnumerableSDFReader(ins, CDK.Builder);
var etor = reader.GetEnumerator();
Assert.IsTrue(etor.MoveNext());
object obj = etor.Current;
Assert.IsNotNull(obj);
Assert.IsTrue(obj is IAtomContainer);
IAtomContainer m = (IAtomContainer)obj;
Assert.AreEqual("1", m.GetProperty <string>("E_NSC"));
Assert.AreEqual("553-97-9", m.GetProperty <string>("E_CAS"));
reader.Close();
}
public void TestReadingSmiFile_2()
{
var filename = "NCDK.Data.Smiles.smiles.smi";
Trace.TraceInformation("Testing: " + filename);
var ins = ResourceLoader.GetAsStream(filename);
SMILESReader reader = new SMILESReader(ins);
IChemObjectSet <IAtomContainer> som = reader.Read(new ChemObjectSet <IAtomContainer>());
IAtomContainer thisMol = som[1];
Assert.IsNull(thisMol.GetProperty <object>("SMIdbNAME"));
}
public void TestList()
{
var filename = "NCDK.Data.ASN.PubChem.aceticAcids38.xml";
Trace.TraceInformation("Testing: " + filename);
var ins = ResourceLoader.GetAsStream(filename);
var reader = new EnumerablePCCompoundXMLReader(new StreamReader(ins), ChemObjectBuilder.Instance);
int molCount = 0;
var set = ChemObjectBuilder.Instance.NewAtomContainerSet();
foreach (var obj in reader)
{
// Console.Out.WriteLine("next molecule found");
Assert.IsNotNull(obj);
Assert.IsTrue(obj is IAtomContainer);
set.Add((IAtomContainer)obj);
molCount++;
}
Assert.AreEqual(3, molCount);
IAtomContainer first = set[0];
Assert.AreEqual(8, first.Atoms.Count);
Assert.AreEqual(7, first.Bonds.Count);
Assert.IsNotNull(first.GetProperty <string>("IUPAC Name (Traditional)"));
Assert.AreEqual("acetic acid", first.GetProperty <string>("IUPAC Name (Traditional)"));
Assert.IsNotNull(first.GetProperty <string>("InChI"));
Assert.AreEqual("InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H", first.GetProperty <string>("InChI"));
Assert.IsNotNull(first.GetProperty <string>("InChI"));
Assert.AreEqual("176", first.GetProperty <string>("PubChem CID"));
}
public void TestInChI()
{
var mol = new AtomContainer();
string inchi = "InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)";
mol.SetProperty(CDKPropertyName.InChI, inchi);
IAtomContainer roundTrippedMol = CMLRoundTripTool.RoundTripMolecule(convertor, mol);
Assert.IsNotNull(roundTrippedMol);
Assert.AreEqual(inchi, roundTrippedMol.GetProperty <string>(CDKPropertyName.InChI));
}
public void TestReadingSmiFile_1()
{
var filename = "NCDK.Data.Smiles.smiles.smi";
Trace.TraceInformation("Testing: " + filename);
var ins = ResourceLoader.GetAsStream(filename);
SMILESReader reader = new SMILESReader(ins);
IChemObjectSet <IAtomContainer> som = reader.Read(new ChemObjectSet <IAtomContainer>());
string name = null;
IAtomContainer thisMol = som[0];
name = (thisMol.GetProperty <string>("SMIdbNAME")).ToString();
Assert.AreEqual("benzene", name);
}
public void TestReading()
{
var filename = "NCDK.Data.ASN.PubChem.cid1.asn";
Trace.TraceInformation("Testing: " + filename);
var ins = ResourceLoader.GetAsStream(filename);
PCCompoundASNReader reader = new PCCompoundASNReader(ins);
IChemFile cFile = (IChemFile)reader.Read(builder.NewChemFile());
reader.Close();
var containers = ChemFileManipulator.GetAllAtomContainers(cFile).ToReadOnlyList();
Assert.AreEqual(1, containers.Count);
Assert.IsTrue(containers[0] is IAtomContainer);
IAtomContainer molecule = containers[0];
Assert.IsNotNull(molecule);
// check atom stuff
Assert.AreEqual(31, molecule.Atoms.Count);
Assert.IsNotNull(molecule.Atoms[3]);
Assert.AreEqual("O", molecule.Atoms[3].Symbol);
Assert.IsNotNull(molecule.Atoms[4]);
Assert.AreEqual("N", molecule.Atoms[4].Symbol);
// check bond stuff
Assert.AreEqual(30, molecule.Bonds.Count);
Assert.IsNotNull(molecule.Bonds[3]);
Assert.AreEqual(molecule.Atoms[2], molecule.Bonds[3].Begin);
Assert.AreEqual(molecule.Atoms[11], molecule.Bonds[3].End);
// some extracted props
Assert.AreEqual("InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3",
molecule.GetProperty <string>(CDKPropertyName.InChI));
Assert.AreEqual("CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C", molecule.GetProperty <string>(CDKPropertyName.SMILES));
}
/// <inheritdoc/>
public override Mappings MatchAll(IAtomContainer target)
{
EdgeToBondMap bonds2;
int[][] g2;
var cached = target.GetProperty <AdjListCache>(typeof(AdjListCache).FullName);
if (cached == null || !cached.Validate(target))
{
cached = new AdjListCache(target);
target.SetProperty(typeof(AdjListCache).FullName, cached);
}
bonds2 = cached.bmap;
g2 = cached.g;
var iterable = new VFIterable(query, target, g1, g2, bonds1, bonds2, atomMatcher, bondMatcher, subgraph);
var mappings = new Mappings(query, target, iterable);
return(Filter(mappings, query, target));
}
public void TestBug2911300()
{
var filename = "NCDK.Data.MDL.bug2911300.sdf";
var ins = ResourceLoader.GetAsStream(filename);
var reader = new MDLV2000Reader(ins);
IChemFile fileContents = (IChemFile)reader.Read(builder.NewChemFile());
reader.Close();
Assert.AreEqual(1, fileContents.Count);
IChemSequence sequence = fileContents[0];
var model = sequence[0];
Assert.IsNotNull(model);
var som = model.MoleculeSet;
Assert.IsNotNull(som);
Assert.AreEqual(1, som.Count);
IAtomContainer m = som[0];
Assert.IsNotNull(m);
Assert.AreEqual(">1", m.GetProperty <string>("IC50_uM"));
}
public void TestMoleculeProperty()
{
string[] key = { "customMoleculeProperty1", "customMoleculeProperty2" };
string[] value = { "true", "false" };
IAtomContainer mol = TestMoleculeFactory.MakeAdenine();
for (int i = 0; i < key.Length; i++)
{
mol.SetProperty(key[i], value[i]);
}
IAtomContainer roundTrippedMol = CMLRoundTripTool.RoundTripMolecule(convertor, mol);
//Assert.AreEqual(convertor.CDKMoleculeToCMLMolecule(mol).ToXML(),
// convertor.CDKMoleculeToCMLMolecule(roundTrippedMol).ToXML());
for (int i = 0; i < key.Length; i++)
{
var actual = roundTrippedMol.GetProperty <object>(key[i]);
Assert.IsNotNull(actual);
Assert.AreEqual(value[i], actual);
}
}
/// <summary>
/// Write the three line header of the MDL format: title, version/timestamp, remark.
/// </summary>
/// <param name="mol">molecule being output</param>
/// <exception cref="IOException">low-level IO error</exception>
private void WriteHeader(IAtomContainer mol)
{
var title = mol.Title;
if (title != null)
{
writer.WriteDirect(title.Substring(0, Math.Min(80, title.Length)));
}
writer.WriteDirect('\n');
// From CTX spec This line has the format:
// IIPPPPPPPPMMDDYYHHmmddSSssssssssssEEEEEEEEEEEERRRRRR (FORTRAN:
// A2<--A8--><---A10-->A2I2<--F10.5-><---F12.5--><-I6-> ) User's first
// and last initials (l), program name (P), date/time (M/D/Y,H:m),
// dimensional codes (d), scaling factors (S, s), energy (E) if modeling
// program input, internal registry number (R) if input through MDL
// form. A blank line can be substituted for line 2.
writer.Write(" ");
writer.Write(GetProgName());
writer.WriteDirect(DateTime.UtcNow.ToString("MMddyyHHmm", DateTimeFormatInfo.InvariantInfo));
var dim = GetNumberOfDimensions(mol);
if (dim != 0)
{
writer.WriteDirect(dim.ToString(NumberFormatInfo.InvariantInfo));
writer.WriteDirect('D');
}
writer.WriteDirect('\n');
var comment = mol.GetProperty <string>(CDKPropertyName.Remark);
if (comment != null)
{
writer.WriteDirect(comment.Substring(0, Math.Min(80, comment.Length - 80)));
}
writer.WriteDirect('\n');
writer.WriteDirect(" 0 0 0 0 0 999 V3000\n");
}
public void ProblemSmiles()
{
TextReader reader = new StringReader(" okay\nn1cccc1 bad\n okay");
var smis = new EnumerableSMILESReader(reader, CDK.Builder).GetEnumerator();
Assert.IsTrue(smis.MoveNext());
IAtomContainer m1 = smis.Current;
Assert.AreEqual(0, m1.Atoms.Count);
Assert.AreEqual("okay", m1.Title);
Assert.IsTrue(smis.MoveNext());
IAtomContainer m2 = smis.Current;
Assert.AreEqual(0, m2.Atoms.Count);
Assert.AreEqual("bad", m2.Title);
Assert.AreEqual("n1cccc1 bad", m2.GetProperty <string>(EnumerableSMILESReader.BadSmilesInput));
smis.MoveNext();
IAtomContainer m3 = smis.Current;
Assert.AreEqual(0, m3.Atoms.Count);
Assert.AreEqual("okay", m3.Title);
Assert.IsFalse(smis.MoveNext());
}
/// <summary>
/// Create a predicate to match components for the provided query and target.
/// The target is converted to an adjacency list (<see cref="GraphUtil.ToAdjList(IAtomContainer)"/>
/// ) and the query components extracted
/// from the property <see cref="Key"/> in the query.
/// </summary>
/// <param name="query">query structure</param>
/// <param name="target">target structure</param>
public ComponentFilter(IAtomContainer query, IAtomContainer target)
: this(query.GetProperty <int[]>(Key) ?? DetermineComponents(query, false),
DetermineComponents(target, true))
{
}
public static IList <Sgroup> GetCtabSgroups(this IAtomContainer o) => o.GetProperty <IList <Sgroup> >(CtabSgroupsPropertyKey);
private IRenderingElement Generate(IAtomContainer molecule, RendererModel model, int atomNum)
{
// tag the atom and bond ids
string molId = molecule.GetProperty <string>(MarkedElement.IdKey);
if (molId != null)
{
int atomId = 0, bondid = 0;
foreach (var atom in molecule.Atoms)
{
SetIfMissing(atom, MarkedElement.IdKey, molId + "atm" + ++atomId);
}
foreach (var bond in molecule.Bonds)
{
SetIfMissing(bond, MarkedElement.IdKey, molId + "bnd" + ++bondid);
}
}
if (annotateAtomNumbers)
{
foreach (var atom in molecule.Atoms)
{
if (atom.GetProperty <string>(StandardGenerator.AnnotationLabelKey) != null)
{
throw new InvalidOperationException("Multiple annotation labels are not supported.");
}
atom.SetProperty(StandardGenerator.AnnotationLabelKey, (atomNum++).ToString());
}
}
else if (annotateAtomValues)
{
foreach (var atom in molecule.Atoms)
{
if (atom.GetProperty <string>(StandardGenerator.AnnotationLabelKey) != null)
{
throw new NotSupportedException("Multiple annotation labels are not supported.");
}
atom.SetProperty(StandardGenerator.AnnotationLabelKey,
atom.GetProperty <string>(CDKPropertyName.Comment));
}
}
else if (annotateAtomMapNumbers)
{
foreach (var atom in molecule.Atoms)
{
if (atom.GetProperty <string>(StandardGenerator.AnnotationLabelKey) != null)
{
throw new InvalidOperationException("Multiple annotation labels are not supported.");
}
int mapidx = AccessAtomMap(atom);
if (mapidx > 0)
{
atom.SetProperty(StandardGenerator.AnnotationLabelKey, mapidx.ToString());
}
}
}
var grp = new ElementGroup();
foreach (var gen in generators)
{
grp.Add(gen.Generate(molecule, model));
}
// cleanup
if (annotateAtomNumbers || annotateAtomMapNumbers)
{
foreach (var atom in molecule.Atoms)
{
atom.RemoveProperty(StandardGenerator.AnnotationLabelKey);
}
}
return(grp);
}
// private procedures
/// <summary>
/// Private method that actually parses the input to read a <see cref="IChemFile"/> object.
/// </summary>
/// <returns>A ChemFile containing the data parsed from input.</returns>
private IChemFile ReadChemFile(IChemFile file)
{
IChemSequence chemSequence = file.Builder.NewChemSequence();
int number_of_atoms = 0;
try
{
string line;
while ((line = input.ReadLine()) != null)
{
// parse frame by frame
string token = line.Split('\t', ' ', ',', ';')[0];
number_of_atoms = int.Parse(token, NumberFormatInfo.InvariantInfo);
string info = input.ReadLine();
IChemModel chemModel = file.Builder.NewChemModel();
var setOfMolecules = file.Builder.NewAtomContainerSet();
IAtomContainer m = file.Builder.NewAtomContainer();
m.Title = info;
for (int i = 0; i < number_of_atoms; i++)
{
line = input.ReadLine();
if (line == null)
{
break;
}
if (line.StartsWithChar('#') && line.Length > 1)
{
var comment = m.GetProperty(CDKPropertyName.Comment, "");
comment = comment + line.Substring(1).Trim();
m.SetProperty(CDKPropertyName.Comment, comment);
Debug.WriteLine($"Found and set comment: {comment}");
i--; // a comment line does not count as an atom
}
else
{
double x = 0.0f, y = 0.0f, z = 0.0f;
double charge = 0.0f;
var tokenizer = Strings.Tokenize(line, '\t', ' ', ',', ';');
int fields = tokenizer.Count;
if (fields < 4)
{
// this is an error but cannot throw exception
}
else
{
string atomtype = tokenizer[0];
x = double.Parse(tokenizer[1], NumberFormatInfo.InvariantInfo);
y = double.Parse(tokenizer[2], NumberFormatInfo.InvariantInfo);
z = double.Parse(tokenizer[3], NumberFormatInfo.InvariantInfo);
if (fields == 8)
{
charge = double.Parse(tokenizer[4], NumberFormatInfo.InvariantInfo);
}
IAtom atom = file.Builder.NewAtom(atomtype, new Vector3(x, y, z));
atom.Charge = charge;
m.Atoms.Add(atom);
}
}
}
setOfMolecules.Add(m);
chemModel.MoleculeSet = setOfMolecules;
chemSequence.Add(chemModel);
line = input.ReadLine();
}
file.Add(chemSequence);
}
catch (IOException e)
{
// should make some noise now
file = null;
Trace.TraceError($"Error while reading file: {e.Message}");
Debug.WriteLine(e);
}
return(file);
}
private CMLMolecule CDKAtomContainerToCMLMolecule(IAtomContainer structure, bool setIDs, bool isRef)
{
var cmlMolecule = new CMLMolecule();
if (useCMLIDs && setIDs)
{
IDCreator.CreateIDs(structure);
}
this.CheckPrefix(cmlMolecule);
if (!string.IsNullOrEmpty(structure.Id))
{
if (!isRef)
{
cmlMolecule.Id = structure.Id;
}
else
{
cmlMolecule.Ref = structure.Id;
}
}
if (structure.Title != null)
{
cmlMolecule.Title = structure.Title;
}
if (structure.GetProperty <string>(CDKPropertyName.InChI) != null)
{
var ident = new CMLIdentifier
{
Convention = "iupac:inchi"
};
ident.SetAttributeValue(CMLElement.Attribute_value, structure.GetProperty <string>(CDKPropertyName.InChI));
cmlMolecule.Add(ident);
}
if (!isRef)
{
for (int i = 0; i < structure.Atoms.Count; i++)
{
var cdkAtom = structure.Atoms[i];
var cmlAtom = CDKAtomToCMLAtom(structure, cdkAtom);
if (structure.GetConnectedSingleElectrons(cdkAtom).Count() > 0)
{
cmlAtom.SpinMultiplicity = structure.GetConnectedSingleElectrons(cdkAtom).Count() + 1;
}
cmlMolecule.Add(cmlAtom);
}
for (int i = 0; i < structure.Bonds.Count; i++)
{
var cmlBond = CDKJBondToCMLBond(structure.Bonds[i]);
cmlMolecule.Add(cmlBond);
}
}
// ok, output molecular properties, but not TITLE, INCHI, or DictRef's
var props = structure.GetProperties();
foreach (var propKey in props.Keys)
{
if (propKey is string key)
{
// but only if a string
if (!isRef)
{
object value = props[key];
switch (key)
{
case CDKPropertyName.Title:
case CDKPropertyName.InChI:
break;
default:
// ok, should output this
var scalar = new CMLScalar();
this.CheckPrefix(scalar);
scalar.DictRef = "cdk:molecularProperty";
scalar.Title = (string)key;
scalar.SetValue(value.ToString());
cmlMolecule.Add(scalar);
break;
}
}
// FIXME: At the moment the order writing the formula is into properties
// but it should be that IMolecularFormula is a extension of IAtomContainer
if (!isRef && string.Equals(key, CDKPropertyName.Formula, StringComparison.Ordinal))
{
switch (props[key])
{
case IMolecularFormula cdkFormula:
{
var cmlFormula = new CMLFormula();
var isotopesList = MolecularFormulaManipulator.PutInOrder(MolecularFormulaManipulator.OrderEle, cdkFormula);
foreach (var isotope in isotopesList)
{
cmlFormula.Add(isotope.Symbol, cdkFormula.GetCount(isotope));
}
cmlMolecule.Add(cmlFormula);
}
break;
case IMolecularFormulaSet cdkFormulaSet:
foreach (var cdkFormula in cdkFormulaSet)
{
var isotopesList = MolecularFormulaManipulator.PutInOrder(MolecularFormulaManipulator.OrderEle, cdkFormula);
var cmlFormula = new CMLFormula {
DictRef = "cdk:possibleMachts"
};
foreach (var isotope in isotopesList)
{
cmlFormula.Add(isotope.Symbol, cdkFormula.GetCount(isotope));
}
cmlMolecule.Add(cmlFormula);
}
break;
}
}
}
}
foreach (var element in customizers.Keys)
{
var customizer = customizers[element];
try
{
customizer.Customize(structure, cmlMolecule);
}
catch (Exception exception)
{
Trace.TraceError($"Error while customizing CML output with customizer: {customizer.GetType().Name}");
Debug.WriteLine(exception);
}
}
return(cmlMolecule);
}