Exemple #1
0
        private SdfState ReadCtabFooter(StreamReader reader)
        {
            SdfState result = SdfState.Error;

            while (!reader.EndOfStream)
            {
                string line = SdFileConverter.GetNextLine(reader); //reader.ReadLine();
                if (!string.IsNullOrEmpty(line))
                {
                    if (line.StartsWith(MDLConstants.M_CHG) ||
                        line.StartsWith(MDLConstants.M_ISO) ||
                        line.StartsWith(MDLConstants.M_RAD))
                    {
                        ReadAtomPropertyLine(line);
                    }

                    if (line.Equals(MDLConstants.M_END))
                    {
                        result = SdfState.EndOfCtab;
                        break;
                    }
                }
            }

            return(result);
        }
Exemple #2
0
        public override SdfState ImportFromStream(StreamReader reader, Molecule molecule, out string message)
        {
            message   = null;
            _molecule = molecule;

            SdfState result = SdfState.Null;

            try
            {
                bool   isFormula    = false;
                string internalName = "";

                while (!reader.EndOfStream)
                {
                    string line = SdFileConverter.GetNextLine(reader); //reader.ReadLine();;

                    if (!string.IsNullOrEmpty(line))
                    {
                        if (line.Equals(MDLConstants.SDF_END))
                        {
                            // End of SDF Section
                            result = SdfState.EndOfData;
                            break;
                        }

                        if (line.StartsWith(">"))
                        {
                            // Clear existing Property Name
                            internalName = string.Empty;

                            // See if we can find the property in our translation table
                            foreach (var property in _propertyTypes)
                            {
                                if (line.Equals(property.ExternalName))
                                {
                                    isFormula    = property.IsFormula;
                                    internalName = property.InternalName;
                                    break;
                                }
                            }
                        }
                        else
                        {
                            // Property Data
                            if (!string.IsNullOrEmpty(internalName))
                            {
                                if (isFormula)
                                {
                                    var formula = new Formula();
                                    formula.Convention = internalName;
                                    formula.Inline     = line;
                                    _molecule.Formulas.Add(formula);
                                }
                                else
                                {
                                    var name = new ChemicalName();
                                    name.DictRef = internalName;
                                    name.Name    = line;
                                    _molecule.ChemicalNames.Add(name);
                                }
                            }
                        }
                    }
                    else
                    {
                        internalName = string.Empty;
                    }
                }
            }
            catch (System.Exception ex)
            {
                Debug.WriteLine(ex.Message);
                result = SdfState.Error;
            }

            return(result);
        }
Exemple #3
0
        private Counts ReadCtabHeader(StreamReader reader)
        {
            Counts result = new Counts();

            // Title
            string title = SdFileConverter.GetNextLine(reader); //reader.ReadLine();

            if (!string.IsNullOrEmpty(title))
            {
                if (title.StartsWith("$MDL"))
                {
                    _molecule.Errors.Add("RGFiles are currently not supported");
                    throw new Exception("RGFiles are currently not supported");
                }
                if (title.StartsWith("$RXN"))
                {
                    _molecule.Errors.Add("RXNFiles are currently not supported");
                    throw new Exception("RXNFiles are currently not supported");
                }
                if (title.StartsWith("$RDFILE"))
                {
                    _molecule.Errors.Add("RDFiles are currently not supported");
                    throw new Exception("RDFiles are currently not supported");
                }
                if (title.StartsWith("<XDfile>"))
                {
                    _molecule.Errors.Add("XDFiles are currently not supported");
                    throw new Exception("XDFiles are currently not supported");
                }
            }

            // Header
            string header = SdFileConverter.GetNextLine(reader); //reader.ReadLine();

            // Comment
            string comment = SdFileConverter.GetNextLine(reader); //reader.ReadLine();

            // Counts
            string counts = SdFileConverter.GetNextLine(reader); //reader.ReadLine();

            if (counts.ToLower().Contains("v2000"))
            {
                try
                {
                    result.Atoms   = ParseInteger(counts, 0, 3);
                    result.Bonds   = ParseInteger(counts, 3, 3);
                    result.Version = GetSubString(counts, 34, 5).ToUpper();
                }
                catch (Exception ex)
                {
                    result.Message = $"Exception {ex.Message}";
                    Debug.WriteLine(ex.Message);
                }
            }
            else
            {
                result.Message = "Line containing atom and bond counts not found!";
            }

            return(result);
        }
Exemple #4
0
        private void ReadBonds(StreamReader reader, int bonds)
        {
            int idx = 0;

            while (!reader.EndOfStream && idx < bonds)
            {
                string line = SdFileConverter.GetNextLine(reader); //reader.ReadLine();
                if (!string.IsNullOrEmpty(line))
                {
                    // create bond

                    int  atomNumber1 = ParseInteger(line, 0, 3);
                    Atom atom1       = atomByNumber[atomNumber1];

                    if (atom1 == null)
                    {
                        //throw new Exception("Cannot resolve atomNumber :" + atomNumber1 + ": in " + line);
                        _molecule.Warnings.Add($"Cannot resolve atomNumber {atomNumber1} at line {SdFileConverter.LineNumber}");
                        _molecule.Warnings.Add($"{line}");
                    }

                    int  atomNumber2 = ParseInteger(line, 3, 3);
                    Atom atom2       = atomByNumber[atomNumber2];

                    if (atom2 == null)
                    {
                        //throw new Exception("Cannot resolve atomNumber :" + atomNumber2 + ": in " + line);
                        _molecule.Warnings.Add($"Cannot resolve atomNumber {atomNumber2} at line {SdFileConverter.LineNumber}");
                        _molecule.Warnings.Add($"{line}");
                    }
                    idx++;

                    Bond thisBond = new Bond()
                    {
                        StartAtom = atom1, EndAtom = atom2
                    };

                    // Bond Order
                    String order = GetSubString(line, 6, 3);
                    if (!string.IsNullOrEmpty(order))
                    {
                        int bondOrder = ParseInteger(order);
                        if (bondOrder <= 4)
                        {
                            thisBond.Order = BondOrder(bondOrder);
                        }
                        else
                        {
                            thisBond.Order = BondOrder(bondOrder);
                            _molecule.Warnings.Add($"Unsupported Bond Type of {order} at Line {SdFileConverter.LineNumber}");
                        }
                    }

                    // stereo
                    String stereo = GetSubString(line, 9, 3);
                    if (!string.IsNullOrEmpty(stereo))
                    {
                        thisBond.Stereo = BondStereoFromMolfile(ParseInteger(stereo));
                    }

                    // add bond to molecule
                    _molecule.Bonds.Add(thisBond);
                    bondByNumber.Add(idx, thisBond);
                }
            }
        }
Exemple #5
0
        private void ReadAtoms(StreamReader reader, int atoms)
        {
            int idx = 0;

            while (!reader.EndOfStream && idx < atoms)
            {
                string line = SdFileConverter.GetNextLine(reader); //reader.ReadLine();
                if (!string.IsNullOrEmpty(line))
                {
                    // create atom
                    Atom thisAtom = new Atom();

                    double x = Double.Parse(GetSubString(line, 0, 9), CultureInfo.InvariantCulture);
                    double y = Double.Parse(GetSubString(line, 10, 9), CultureInfo.InvariantCulture);
                    double z = Double.Parse(GetSubString(line, 20, 9), CultureInfo.InvariantCulture);

                    // Inverting Y co-ordinate to make it the right way up.
                    thisAtom.Position = new Point(x, 0 - y);

                    // element type
                    String elType = GetSubString(line, 31, 3);
                    // Hack: Fix Up for R#
                    elType = elType.Replace("#", "");
                    if (ElementExists(elType))
                    {
                        thisAtom.Element = _pt.Elements[elType];
                    }
                    else
                    {
                        //throw new Exception(elType + " is not a valid element atomicSymbol");
                        _molecule.Errors.Add($"{elType} at Line {SdFileConverter.LineNumber} is not a valid Element");
                        _molecule.Errors.Add($"{line}");
                    }

                    // isotope
                    int delta = ParseInteger(line, 34, 2);
                    if (delta != 0)
                    {
                        thisAtom.IsotopeNumber = delta;
                    }

                    // charge
                    int ch = ParseInteger(line, 36, 3);
                    thisAtom.FormalCharge   = FormalChargeFromMolfile(ch);
                    thisAtom.DoubletRadical = DoubletRadicalFromMolfile(ch);

                    // field 3 is atom parity (a *write-only* field, so not used)
                    // int parity = ParseInteger(line, 39, 3);

                    // field 4 hydrogen count
                    // int hCount = ParseInteger(line, 42, 3);

                    // field 5 stereoCareBox
                    // int field5 = ParseInteger(line, 45, 3);

                    // field 6 valency/oxidation state
                    // int oxState = ParseInteger(line, 48, 3);

                    // field 7 H0 designator
                    // int hZero = ParseInteger(line, 51, 3);

                    // atom-atom mapping
                    int atomMap = ParseInteger(line, 60, 3);
                    if (atomMap != 0)
                    {
                        // ToDo: What to do here ???
                    }

                    // inversion/retention flag
                    // int hZero = ParseInteger(line, 63, 3);

                    // exact change flag
                    // int hZero = ParseInteger(line, 66, 3);

                    idx++;

                    // Add atom to molecule
                    thisAtom.Id = $"a{idx}";
                    _molecule.Atoms.Add(thisAtom);
                    atomByNumber.Add(idx, thisAtom);
                }
            }
        }