From ff213b3e0c2f7057f52cc55ee0597434aeff43d2 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Thu, 12 Jul 2018 15:38:32 +0200 Subject: Mazzatorta LOAEL model --- java/CustomDescriptors.class | Bin 0 -> 4236 bytes java/CustomDescriptors.java | 252 +++++++++++++++++++ java/LoaelMazzatorta.class | Bin 0 -> 3829 bytes java/LoaelMazzatorta.java | 141 +++++++++++ java/cdk-1.4.9-pruned.jar | Bin 0 -> 4928600 bytes java/compile.sh | 3 + java/insilicoCore.jar | Bin 0 -> 8841797 bytes java/loael-mazzatorta.sh | 3 + lib/loael-mazzatorta.rb | 32 +++ loael-mazzatorta.gemspec | 14 ++ test/loael-mazzatorta.rb | 32 +++ test/smiles.csv | 564 +++++++++++++++++++++++++++++++++++++++++++ 12 files changed, 1041 insertions(+) create mode 100644 java/CustomDescriptors.class create mode 100644 java/CustomDescriptors.java create mode 100644 java/LoaelMazzatorta.class create mode 100644 java/LoaelMazzatorta.java create mode 100644 java/cdk-1.4.9-pruned.jar create mode 100755 java/compile.sh create mode 100644 java/insilicoCore.jar create mode 100755 java/loael-mazzatorta.sh create mode 100644 lib/loael-mazzatorta.rb create mode 100644 loael-mazzatorta.gemspec create mode 100644 test/loael-mazzatorta.rb create mode 100644 test/smiles.csv diff --git a/java/CustomDescriptors.class b/java/CustomDescriptors.class new file mode 100644 index 0000000..3144140 Binary files /dev/null and b/java/CustomDescriptors.class differ diff --git a/java/CustomDescriptors.java b/java/CustomDescriptors.java new file mode 100644 index 0000000..6822100 --- /dev/null +++ b/java/CustomDescriptors.java @@ -0,0 +1,252 @@ +//package insilico.core.descriptor.nestle; + +import insilico.core.descriptor.Descriptor; +import insilico.core.descriptor.weight.QuantumNumber; +import insilico.core.molecule.InsilicoMolecule; +import org.openscience.cdk.CDKConstants; +import org.openscience.cdk.Molecule; +import org.openscience.cdk.RingSet; +import org.openscience.cdk.interfaces.IAtom; +import org.openscience.cdk.interfaces.IAtomContainer; + +/** + * Custom descriptors and fixes (to be compliant with older Dragon version). + * + * @author Alberto Manganaro (a.manganaro@kode-solutions.net) + */ +public class CustomDescriptors { + + public double nHM; + public double RBN; + public double Hy; + public double N_MlogP_Correction; + + + public CustomDescriptors(InsilicoMolecule mol) { + + // Hydrophilic factor + Hy = Hy(mol); + + // no. heavy atoms as in Dragon 5 + nHM = 0; + + // no. of rotatable bonds as in Dragon 5 + RBN = 0; + + // >n- correction for MLogP + N_MlogP_Correction = 0; + + + try { + + for (IAtom CurAt : mol.GetStructure().atoms()) { + if (CurAt.getSymbol().equalsIgnoreCase("Si") || + CurAt.getSymbol().equalsIgnoreCase("Cu") || + CurAt.getSymbol().equalsIgnoreCase("Ag") || + CurAt.getSymbol().equalsIgnoreCase("Cd") || + CurAt.getSymbol().equalsIgnoreCase("Sn") || + CurAt.getSymbol().equalsIgnoreCase("Hg") || + CurAt.getSymbol().equalsIgnoreCase("Pb") || + CurAt.getSymbol().equalsIgnoreCase("Bi") || + CurAt.getSymbol().equalsIgnoreCase("As")) + nHM++; + } + + } catch (Exception e) { + nHM = -999; + } + + try { + + double[][] ConnAugMatrix = mol.GetMatrixConnectionAugmented(); + int nSK = ConnAugMatrix.length; + + RingSet rings = mol.GetSSSR(); + + for (int i=0; i 0) { + n_vd++; + if (ConnAugMatrix[j][j] == 7) + if (mol.GetStructure().getAtom(j).getFlag(CDKConstants.ISAROMATIC)) + nn = true; + } + } + if ( (n_vd == 3) && (!nn)) { + N_MlogP_Correction++; + } + } + } + } + + } catch (Exception e) { + RBN = -999; + } + + } + + + private int calculateVD(double[][] ConnAugMatrix, int Atom) { + int nSK = ConnAugMatrix.length; + int VD = 0; + for (int i=0; i 0) + VD++; + } + return VD; + } + + private boolean checkAmide(double[][] ConnAugMatrix, int Atom1, int Atom2) { + int nSK = ConnAugMatrix.length; + + if ( ( (ConnAugMatrix[Atom1][Atom1] == 6) && (ConnAugMatrix[Atom2][Atom2] == 7) ) || + ( (ConnAugMatrix[Atom1][Atom1] == 7) && (ConnAugMatrix[Atom2][Atom2] == 6) ) ){ + int Carbon = ConnAugMatrix[Atom1][Atom1] == 6 ? Atom1 : Atom2; + for (int i=0; i 0) + VD++; + + // #* + if ( (ConnAugMatrix[Atom][i] == 3) ) + return true; + + // Cl,F,Br,I attach + if ( (ConnAugMatrix[Atom][i] == 1) && (ConnAugMatrix[i][i] == 17) ) + nCl++; + if ( (ConnAugMatrix[Atom][i] == 1) && (ConnAugMatrix[i][i] == 9) ) + nF++; + if ( (ConnAugMatrix[Atom][i] == 1) && (ConnAugMatrix[i][i] == 35) ) + nBr++; + if ( (ConnAugMatrix[Atom][i] == 1) && (ConnAugMatrix[i][i] == 53) ) + nI++; + } + + if ( (VD-1) == (nCl+nF+nBr+nI)) return true; + + return false; + } + + + private double Hy(InsilicoMolecule mol) { + + try { + + double[][] ConnAugMatrix = mol.GetMatrixConnectionAugmented(); + + Molecule CurMol = mol.GetStructure(); + int nSK = CurMol.getAtomCount(); + + int Nhy = 0; // hydrophilic groups + int nC = 0; // number of carbons + + for (int At=0; At 0) { +// if (ConnAugMatrix[At][j] == 1) nSng++; +// if (ConnAugMatrix[At][j] == 2) nDbl++; +// if (ConnAugMatrix[At][j] == 3) nTrp++; +// if (ConnAugMatrix[At][j] == 1.5) nAr++; +// } +// } +// if ( ((nSng+nDbl+nTrp+nAr)==1) && (nSng==1) && (nH==1)) +// Nhy++; + } + + // nC + if ( (ConnAugMatrix[At][At] == 6) ) { + nC++; + } + + } + + return ( (1 + Nhy) * Log2(1 + Nhy) + nC * ( (1.0/nSK) * Log2(1.0/nSK) ) + Math.sqrt( Nhy / (nSK*nSK)) ) / Log2(1 + nSK); + + } catch (Throwable e) { + return Descriptor.MISSING_VALUE; + } + + } + + + private double Log2(double val) { + return (Math.log(val) / Math.log(2)); + } + +} diff --git a/java/LoaelMazzatorta.class b/java/LoaelMazzatorta.class new file mode 100644 index 0000000..8873ca5 Binary files /dev/null and b/java/LoaelMazzatorta.class differ diff --git a/java/LoaelMazzatorta.java b/java/LoaelMazzatorta.java new file mode 100644 index 0000000..77279e2 --- /dev/null +++ b/java/LoaelMazzatorta.java @@ -0,0 +1,141 @@ +import insilico.core.descriptor.Descriptor; +import insilico.core.descriptor.DescriptorBlock; +import insilico.core.descriptor.blocks.AtomCenteredFragments; +import insilico.core.descriptor.blocks.Constitutional; +import insilico.core.descriptor.blocks.FunctionalGroups; +import insilico.core.descriptor.blocks.logp.MLogP; +import insilico.core.exception.DescriptorNotFoundException; +import insilico.core.molecule.InsilicoMolecule; +import insilico.core.molecule.conversion.file.MoleculeFileSmiles; +import java.util.ArrayList; + +/** + * Descriptors needed by Nestle' models, based on VEGA core descriptor with + * some modification in order to be compliant with older Dragon descriptors + * used in their original model. + * + * @author Alberto Manganaro (a.manganaro@kode-solutions.net) + * modified by helma@in-silico.ch + */ +public class LoaelMazzatorta { + + + public LoaelMazzatorta() { + + } + + + /** + * Main method to calculate the descriptors, from a given input file + * containing just the SMILES of the molecules. The results are written + * in a tab-separated text file. + * + * @param InputFile full path+filename of the input file (with the SMILES + * to be processed) + * @param OutFile full path+filename of the file to be written with the + * calculated descriptors + */ + public void Calculate(String InputFile) { + + ArrayList mols; + + MoleculeFileSmiles sfile = new MoleculeFileSmiles(); + try { + sfile.OpenFile(InputFile); + mols = sfile.ReadAll(); + } catch (Throwable ex) { + System.out.println("Unable to read and import molecules - " + ex.getMessage()); + return; + } + + // build descriptors blocks + AtomCenteredFragments b_acf = new AtomCenteredFragments(); + Constitutional b_const = new Constitutional(); + FunctionalGroups b_func = new FunctionalGroups(); + MLogP b_mlogp = new MLogP(); + + // run calculation + int idx = 0; + int dNum = 0; + int nErr = 0; + for (InsilicoMolecule m : mols) { + + idx++; + + // check mol + if (!m.IsValid()) { + nErr++; + System.out.println("INVALID MOLECULE\t" + idx); + continue; + } + + // calculate + b_mlogp.Calculate(m); + b_const.Calculate(m); + b_func.Calculate(m); + b_acf.Calculate(m); + CustomDescriptors otherDesc = new CustomDescriptors(m); + + double MLogP; + try { + MLogP = b_mlogp.GetByName("MLogP").getValue(); + MLogP = MLogP + otherDesc.N_MlogP_Correction * (-3.684); + } catch (DescriptorNotFoundException ex) { + MLogP = -999; + } + + double MLogP_square = -999; + if (MLogP != -999) + MLogP_square = Math.pow(MLogP,2); + + double log10_loael = 1.80710 + + 0.05150*otherDesc.RBN + - 0.16676*getDescriptor(b_const, "nN") + - 0.91947*otherDesc.nHM + - 0.11135*getDescriptor(b_const, "nX") + - 0.09491*getDescriptor(b_func, "nCt") + + 0.68498*getDescriptor(b_func, "nArCOOH") + + 0.46493*getDescriptor(b_func, "nOHp") + - 0.13636*getDescriptor(b_func, "nArOR") + - 0.32953*getDescriptor(b_func, "nRSR") + - 1.78510*getDescriptor(b_func, "nSO") + - 0.50694*getDescriptor(b_func, "nCXr=") + + 0.52406*getDescriptor(b_func, "nCconjX") + - 0.02561*getDescriptor(b_acf, "H-052") + - 0.16168*getDescriptor(b_acf, "H-054") + + 0.17824*getDescriptor(b_acf, "O-058") + - 0.26345*getDescriptor(b_acf, "S-107") + - 1.36840*getDescriptor(b_acf, "P-117") + + 0.13760*otherDesc.Hy + + 0.07871*MLogP + - 0.02219*MLogP_square; + + System.out.println(log10_loael); + + } + + } + + + private double getDescriptor(DescriptorBlock block, String name) { + double res; + try { + res = Double.parseDouble(block.GetByName(name).getFormattedValue()); + } catch (DescriptorNotFoundException e) { + return -999; + } + return res; + } + + + + /** + * @param args the command line arguments + */ + public static void main(String[] args) { + + LoaelMazzatorta loael = new LoaelMazzatorta(); + loael.Calculate(args[0]); + } + +} diff --git a/java/cdk-1.4.9-pruned.jar b/java/cdk-1.4.9-pruned.jar new file mode 100644 index 0000000..3d46a61 Binary files /dev/null and b/java/cdk-1.4.9-pruned.jar differ diff --git a/java/compile.sh b/java/compile.sh new file mode 100755 index 0000000..7386da3 --- /dev/null +++ b/java/compile.sh @@ -0,0 +1,3 @@ +#!/bin/sh + +javac -cp insilicoCore.jar:cdk-1.4.9-pruned.jar:. *java diff --git a/java/insilicoCore.jar b/java/insilicoCore.jar new file mode 100644 index 0000000..d38e726 Binary files /dev/null and b/java/insilicoCore.jar differ diff --git a/java/loael-mazzatorta.sh b/java/loael-mazzatorta.sh new file mode 100755 index 0000000..098fb24 --- /dev/null +++ b/java/loael-mazzatorta.sh @@ -0,0 +1,3 @@ +#!/bin/sh + +java -cp LoaelMazzatorta.class:CustomDescriptors.class:insilicoCore.jar:cdk-1.4.9-pruned.jar:. LoaelMazzatorta $1 diff --git a/lib/loael-mazzatorta.rb b/lib/loael-mazzatorta.rb new file mode 100644 index 0000000..890dbed --- /dev/null +++ b/lib/loael-mazzatorta.rb @@ -0,0 +1,32 @@ +require 'csv' +require 'tempfile' + +class String + def float? + Float(self) rescue false + end +end +class LoaelMazzatorta + + def self.predict smiles + smiles = [smiles] unless smiles.is_a? Array + predictions = [] + input = Tempfile.new("/tmp/smi") + begin + input.write smiles.join("\n") + input.close + loaels = `cd #{File.join(File.dirname(__FILE__),"..","java")}; java -cp LoaelMazzatorta.class:CustomDescriptors.class:insilicoCore.jar:cdk-1.4.9-pruned.jar:. LoaelMazzatorta #{input.path}`.split "\n" + loaels.each_with_index do |loael,i| + if loael.float? + predictions << {"value" => loael.to_f, "SMILES" => smiles[i]} + else + predictions << {"warnings" => [loael], "SMILES" => smiles[i]} + end + end + ensure + input.unlink + end + predictions.size == 1 ? predictions[0] : predictions + end + +end diff --git a/loael-mazzatorta.gemspec b/loael-mazzatorta.gemspec new file mode 100644 index 0000000..10da2fa --- /dev/null +++ b/loael-mazzatorta.gemspec @@ -0,0 +1,14 @@ +Gem::Specification.new do |s| + s.name = "loael-mazzatorta" + s.version = "0.0.1" + s.authors = ["Alberto Manganaro","Christoph Helma"] + s.email = ["a.manganaro@kode-solutions.net","helma@in-silico.ch"] + s.summary = %q{Mazzatorta LOAEL model} + s.description = %q{Reimplementation of Mazzatortas LOAEL model} + s.license = 'GPL-3.0' + + s.rubyforge_project = "loael-mazzatorta" + s.files = `git ls-files`.split("\n") + s.test_files = `git ls-files -- {test,spec,features}/*`.split("\n") + s.require_paths = ["lib"] +end diff --git a/test/loael-mazzatorta.rb b/test/loael-mazzatorta.rb new file mode 100644 index 0000000..acb5aac --- /dev/null +++ b/test/loael-mazzatorta.rb @@ -0,0 +1,32 @@ +require 'minitest/autorun' +#require 'toxtree' +require_relative '../lib/loael-mazzatorta.rb' + +class LoaelTest < MiniTest::Test + + def test_loael_single + assert_equal 1.84196, LoaelMazzatorta.predict("c1ccccc1NN")["value"].round(5) + end + def test_loael_batch + smiles = [] + values = [] + lines = File.open("smiles.csv").readlines + lines.shift + lines.each do |line| + smi,v = line.chomp.split(",") + smiles << smi + values << v.to_f + end + predictions = LoaelMazzatorta.predict(smiles)#.collect{|p| p["value"]} + predictions.each_with_index do |p,i| + if p["value"] + assert_equal p["value"].round(5), values[i].round(5) + else + assert p["warnings"] + end + end + + end + +end + diff --git a/test/smiles.csv b/test/smiles.csv new file mode 100644 index 0000000..ba99cac --- /dev/null +++ b/test/smiles.csv @@ -0,0 +1,564 @@ +SMILES,log10_loael_vega +O=[N+]([O-])c1cnc(n1CCO)C,1.328202915871811 +O=[N+]([O-])c1cnc(n1C)C,0.7795817054653428 +CN1(C)(CCCCC1),1.2414618373943866 +CN(C)(C)CCCl,1.317635267095394 +O=C(O)C(N)CCP(=O)(O)C,2.46987658413179 +n1nc3n(c1)c2c(cccc2s3)C,0.7277310608620062 +O=C(ON=C(C)SC)N(C)SN(C(=O)ON=C(C)SC)C,0.1875908996106258 +O=C(O)CC(N)C(=O)NC(C(=O)OC)Cc1ccccc1,2.675204733572919 +n1nc(nnc1c2ccccc2Cl)c3ccccc3Cl,0.9110913457418996 +n1nc(nnc1c2ccccc2Cl)c3ccccc3Cl,0.9110913457418996 +O=C(OC)c2c(nc(c(C1=NCCS1)c2CC(C)C)C(F)(F)F)C(F)F,0.4391645342193551 +O=C(OC)Nc2nc1ccccc1n2(C(=O)NCCCC),1.702215938254475 +O=S(=O)(O)c1cccc(c1)CN(c2ccc(cc2)C(c3ccc(cc3)N(C)C)=C4C=CC(C=C4)=N(Cc5cccc(c5)S(=O)(=O)O)CC)CC,2.494940909029734 +O=C(OC)Nc2nc1ccccc1n2(C(=O)NCCCC),1.702215938254475 +O=C(N=C(NC(=O)OC)Nc1ccc(cc1(NC(=O)COC))Sc2ccccc2)OC,1.7389135203483201 +O=C(ON=C(C(=O)N(C)C)SC)NC,1.3489594131294715 +O=C2N(c1ccccc1)CSC(=NC(C)(C)C)N2C(C)C,0.3955409758032334 +n1cnn(c1)CC2(OCC(O2)CCC)c3ccc(cc3Cl)Cl,1.167411402671726 +n1cnn(c1)CC2(OCC(O2)CCC)c3ccc(cc3Cl)Cl,1.167411402671726 +O=S1(=O)(C(=C(C)S(=O)(=O)CC1)C),2.1935442433507704 +O=C(Oc1cccc(c1)NC(=O)OC)Nc2cccc(c2)C,2.1200852137058677 +N#CC(c1ccc(cc1)Cl)c2cc(c(cc2Cl)NC(=O)c3cc(cc(c3(O))I)I)C,1.1747770778740394 +O=P(OC)OC,2.0457901854237526 +O=C(OC)NS(=O)(=O)c1ccc(N)cc1,2.4214277996860067 +O=C(Oc2cccc1c2(OC(C)(C)C1))N(C)SN(CCCC)CCCC,1.2204498210058192 +O=P(O)OCC,2.06698840331588 +O=C4OC(c2ccc(Oc1ccccc1)cc2)(C(=O)N4(Nc3ccccc3))C,1.6816003158146473 +O=S(OCC#C)OC2CCCCC2(Oc1ccc(cc1)C(C)(C)C),1.9515330176943941 +O=S(OCC#C)OC2CCCCC2(Oc1ccc(cc1)C(C)(C)C),1.9515330176943941 +O=C1C=CC(=O)NN1,1.8893851754516908 +O=S1OCC2C(CO1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,-0.1734911943983402 +O=C(OC)N(C(=O)N2N=C3c1ccc(cc1CC3(OC2)(C(=O)OC))Cl)c4ccc(OC(F)(F)F)cc4,1.2727065950971514 +N#Cc2c(c1ccc(cc1)Cl)n(c(c2Br)C(F)(F)F)COCC,0.9789780903887619 +n1c(nc(nc1Cl)Cl)Nc2ccccc2Cl,0.9345433990095978 +N#Cc1c(nc(nc1(N))NC2CC2)N,1.2910402367776606 +O=C(OCC#CCCl)Nc1cccc(c1)Cl,1.7162350116373903 +O=C(OC)NC(Nc1ccccc1(NC(NC(=O)OC)=S))=S,2.051493067774318 +O=C(OC)Nc1nc2ccc(cc2([nH]1))Sc3ccccc3,1.1309755948357703 +O=C(OCC)C(Cc1cc(c(F)cc1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl,1.1872062692589072 +O=C(ON=C(C)SC)NC,1.2864530336576605 +O=C(ON=C(C)SC)NC,1.2864530336576605 +O=S(=O)(c1ccc(cc1)Cl)c2cc(c(cc2Cl)Cl)Cl,1.659428636279745 +O=C(OC)C(=NOC)c1ccccc1CON=C(c2cccc(c2)C(F)(F)F)C,1.6347635435080283 +O=C1N(N=C(OC)S1)CSP(OC)(OC)=S,0.04135166655457256 +O=C1N(N=C(OC)S1)CSP(OC)(OC)=S,0.04135166655457256 +O=C1N(N=C(OC)S1)CSP(OC)(OC)=S,0.04135166655457256 +O=C1N(N=C(OC)S1)CSP(OC)(OC)=S,0.04135166655457256 +N#CC(=NOC)C(=O)NC(=O)NCC,1.5850584651663597 +N#CC2=C(C#N)SC=1C(=O)c3ccccc3(C(=O)C=1S2),0.5672761924841763 +N#CC2=C(C#N)SC=1C(=O)c3ccccc3(C(=O)C=1S2),0.5672761924841763 +O=C(c1ccc(F)cc1)CCCN3CCN(c2ncccc2)CC3,1.5848833470123957 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